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| Stem definition | Drug id | CAS RN |
|---|---|---|
| serotonin receptor antagonists (mostly 5-HT2) | 1796 | 24219-97-4 |
| Dose | Unit | Route |
|---|---|---|
| 60 | mg | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 3.40 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 5 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 6.48 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 22 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 13.75 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 21.90 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.05 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 9.60 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 3.338 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.449 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 33.420 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 43.351 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 6.050 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 9.900 | % | High | 1 |
| herg | hERG pIC50 | 5.510 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 10.233 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 46.452 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 4.910 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AKT3,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DYRK1B,EIF2AK3,EPHB4,ERBB2,GRK2,ITK,JAK2,JAK3,MAP3K7,MAPK10,MAPK7,MAPKAPK2,MET,NTRK2,PDK4,PDPK1,PIM2,PRKDC,SIK2,STK33,TEK,TGFBR1 | 34 | |||
| kinase-selectivity-class | AXL,PDK4 | 2 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.247 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 200.447 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 6.810 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.509 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 1 | High | 1 | |
| pppb | Pig plasma protein binding (% unbound) | 16.670 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 259.418 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 25.310 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 7.880 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 313.329 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1976 | YEAR INTRODUCED |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Coma | 277.93 | 31.77 | 126 | 6581 | 72506 | 90549234 |
| Hyponatraemia | 208.20 | 31.77 | 127 | 6580 | 133411 | 90488329 |
| Camptocormia | 179.84 | 31.77 | 29 | 6678 | 264 | 90621476 |
| Drug interaction | 162.56 | 31.77 | 146 | 6561 | 276307 | 90345433 |
| Poisoning deliberate | 159.73 | 31.77 | 56 | 6651 | 16430 | 90605310 |
| Toxicity to various agents | 159.44 | 31.77 | 147 | 6560 | 287699 | 90334041 |
| Pleurothotonus | 158.95 | 31.77 | 33 | 6674 | 1302 | 90620438 |
| Fall | 156.93 | 31.77 | 185 | 6522 | 481625 | 90140115 |
| Agranulocytosis | 150.59 | 31.77 | 66 | 6641 | 34936 | 90586804 |
| Hepatocellular injury | 132.38 | 31.77 | 57 | 6650 | 28901 | 90592839 |
| Somnolence | 129.87 | 31.77 | 114 | 6593 | 208970 | 90412770 |
| Cholestasis | 120.04 | 31.77 | 57 | 6650 | 36242 | 90585498 |
| Acute kidney injury | 119.22 | 31.77 | 132 | 6575 | 320255 | 90301485 |
| Altered state of consciousness | 108.82 | 31.77 | 51 | 6656 | 31481 | 90590259 |
| Drug reaction with eosinophilia and systemic symptoms | 99.72 | 31.77 | 53 | 6654 | 42705 | 90579035 |
| Bradycardia | 98.90 | 31.77 | 67 | 6640 | 83780 | 90537960 |
| Bradypnoea | 86.80 | 31.77 | 26 | 6681 | 4632 | 90617108 |
| Drug abuse | 85.84 | 31.77 | 61 | 6646 | 82286 | 90539454 |
| Thymus disorder | 74.96 | 31.77 | 14 | 6693 | 316 | 90621424 |
| Extrapyramidal disorder | 70.91 | 31.77 | 31 | 6676 | 16272 | 90605468 |
| Wrong patient received product | 63.02 | 31.77 | 19 | 6688 | 3458 | 90618282 |
| Vertigo | 62.07 | 31.77 | 47 | 6660 | 69764 | 90551976 |
| Miosis | 61.51 | 31.77 | 24 | 6683 | 9460 | 90612280 |
| Sedation complication | 60.27 | 31.77 | 28 | 6679 | 16916 | 90604824 |
| Blood lactic acid | 53.31 | 31.77 | 9 | 6698 | 111 | 90621629 |
| Housebound | 53.11 | 31.77 | 10 | 6697 | 236 | 90621504 |
| Suicide attempt | 48.46 | 31.77 | 42 | 6665 | 75357 | 90546383 |
| Brain death | 48.07 | 31.77 | 16 | 6691 | 4005 | 90617735 |
| Rash | 47.22 | 31.77 | 3 | 6704 | 796097 | 89825643 |
| Hepatic cytolysis | 46.99 | 31.77 | 29 | 6678 | 30887 | 90590853 |
| Traumatic haematoma | 46.73 | 31.77 | 13 | 6694 | 1782 | 90619958 |
| Oesophageal food impaction | 45.25 | 31.77 | 9 | 6698 | 285 | 90621455 |
| Inappropriate antidiuretic hormone secretion | 44.95 | 31.77 | 24 | 6683 | 19481 | 90602259 |
| Cutaneous lymphoma | 43.25 | 31.77 | 8 | 6699 | 171 | 90621569 |
| Parkinsonism | 43.16 | 31.77 | 21 | 6686 | 14044 | 90607696 |
| Basilar artery occlusion | 42.36 | 31.77 | 8 | 6699 | 192 | 90621548 |
| Vertebral artery occlusion | 42.05 | 31.77 | 8 | 6699 | 200 | 90621540 |
| Morbid thoughts | 41.95 | 31.77 | 10 | 6697 | 744 | 90620996 |
| Suicidal ideation | 41.23 | 31.77 | 38 | 6669 | 73817 | 90547923 |
| Hypothermia | 41.13 | 31.77 | 21 | 6686 | 15554 | 90606186 |
| Drug-device interaction | 39.76 | 31.77 | 7 | 6700 | 112 | 90621628 |
| Rash maculo-papular | 39.59 | 31.77 | 29 | 6678 | 40904 | 90580836 |
| Limbic encephalitis | 39.26 | 31.77 | 8 | 6699 | 287 | 90621453 |
| Eosinophilia | 38.94 | 31.77 | 25 | 6682 | 28508 | 90593232 |
| Oesophageal achalasia | 37.89 | 31.77 | 9 | 6698 | 659 | 90621081 |
| Confusional state | 37.57 | 31.77 | 86 | 6621 | 386119 | 90235621 |
| Respiratory acidosis | 37.13 | 31.77 | 16 | 6691 | 8103 | 90613637 |
| Hypotension | 36.79 | 31.77 | 77 | 6630 | 325320 | 90296420 |
| Disturbance in attention | 35.97 | 31.77 | 29 | 6678 | 47080 | 90574660 |
| Pulmonary embolism | 35.47 | 31.77 | 46 | 6661 | 130774 | 90490966 |
| Hyperkalaemia | 35.44 | 31.77 | 33 | 6674 | 64931 | 90556809 |
| Hepatitis | 34.91 | 31.77 | 34 | 6673 | 70705 | 90551035 |
| Arthralgia | 34.01 | 31.77 | 8 | 6699 | 778514 | 89843226 |
| Exposure via transplant | 33.60 | 31.77 | 5 | 6702 | 25 | 90621715 |
| Foetal alcohol syndrome | 33.13 | 31.77 | 5 | 6702 | 28 | 90621712 |
| Pneumonia aspiration | 32.96 | 31.77 | 26 | 6681 | 40914 | 90580826 |
| Gamma-glutamyltransferase increased | 32.50 | 31.77 | 25 | 6682 | 37927 | 90583813 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Cerebral artery thrombosis | 148.00 | 27.94 | 34 | 5502 | 1215 | 42614584 |
| Brain scan abnormal | 137.61 | 27.94 | 32 | 5504 | 1207 | 42614592 |
| Coma | 120.39 | 27.94 | 79 | 5457 | 53475 | 42562324 |
| Areflexia | 102.56 | 27.94 | 32 | 5504 | 3711 | 42612088 |
| Somnolence | 95.54 | 27.94 | 104 | 5432 | 141001 | 42474798 |
| Ischaemic stroke | 81.63 | 27.94 | 45 | 5491 | 22188 | 42593611 |
| Poisoning deliberate | 81.24 | 27.94 | 35 | 5501 | 10099 | 42605700 |
| Hemiplegia | 79.27 | 27.94 | 32 | 5504 | 7847 | 42607952 |
| Drug interaction | 72.00 | 27.94 | 126 | 5410 | 266873 | 42348926 |
| Respiratory distress | 68.84 | 27.94 | 51 | 5485 | 41769 | 42574030 |
| Drug abuse | 68.69 | 27.94 | 76 | 5460 | 104695 | 42511104 |
| Facial paralysis | 64.95 | 27.94 | 32 | 5504 | 12531 | 42603268 |
| Hepatocellular injury | 63.26 | 27.94 | 39 | 5497 | 23639 | 42592160 |
| Hepatic cytolysis | 49.30 | 27.94 | 35 | 5501 | 26809 | 42588990 |
| Altered state of consciousness | 48.84 | 27.94 | 36 | 5500 | 29223 | 42586576 |
| Withdrawal syndrome | 46.36 | 27.94 | 27 | 5509 | 14748 | 42601051 |
| Reticulocytosis | 45.52 | 27.94 | 10 | 5526 | 290 | 42615509 |
| Agranulocytosis | 45.19 | 27.94 | 35 | 5501 | 30577 | 42585222 |
| Painful ejaculation | 44.66 | 27.94 | 9 | 5527 | 170 | 42615629 |
| Adenomatous polyposis coli | 44.41 | 27.94 | 9 | 5527 | 175 | 42615624 |
| Poikiloderma | 44.40 | 27.94 | 10 | 5526 | 326 | 42615473 |
| Dissociative disorder | 42.30 | 27.94 | 11 | 5525 | 661 | 42615138 |
| Reduced facial expression | 41.54 | 27.94 | 13 | 5523 | 1520 | 42614279 |
| Wrong patient received product | 41.09 | 27.94 | 16 | 5520 | 3567 | 42612232 |
| Disease recurrence | 39.65 | 27.94 | 32 | 5504 | 29646 | 42586153 |
| Cholestasis | 38.82 | 27.94 | 33 | 5503 | 32846 | 42582953 |
| Gallbladder injury | 37.87 | 27.94 | 8 | 5528 | 192 | 42615607 |
| Cardio-respiratory arrest | 37.43 | 27.94 | 42 | 5494 | 58594 | 42557205 |
| Fear | 36.97 | 27.94 | 21 | 5515 | 10944 | 42604855 |
| Anti-platelet antibody positive | 35.22 | 27.94 | 8 | 5528 | 271 | 42615528 |
| Coombs direct test positive | 33.51 | 27.94 | 8 | 5528 | 338 | 42615461 |
| Lichenoid keratosis | 32.82 | 27.94 | 14 | 5522 | 3936 | 42611863 |
| Initial insomnia | 32.55 | 27.94 | 14 | 5522 | 4016 | 42611783 |
| Blood bilirubin unconjugated increased | 32.52 | 27.94 | 9 | 5527 | 686 | 42615113 |
| Pneumonia aspiration | 32.18 | 27.94 | 36 | 5500 | 50042 | 42565757 |
| Meningioma | 32.05 | 27.94 | 11 | 5525 | 1716 | 42614083 |
| Haptoglobin decreased | 32.01 | 27.94 | 9 | 5527 | 727 | 42615072 |
| Drug dependence | 31.91 | 27.94 | 28 | 5508 | 29066 | 42586733 |
| Blood glucose fluctuation | 30.81 | 27.94 | 14 | 5522 | 4573 | 42611226 |
| Drug-disease interaction | 29.96 | 27.94 | 9 | 5527 | 917 | 42614882 |
| Benign soft tissue neoplasm | 29.45 | 27.94 | 6 | 5530 | 120 | 42615679 |
| Panic attack | 28.99 | 27.94 | 18 | 5518 | 11027 | 42604772 |
| Painful erection | 28.29 | 27.94 | 7 | 5529 | 344 | 42615455 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Coma | 371.32 | 24.72 | 204 | 12046 | 117665 | 110459384 |
| Poisoning deliberate | 242.69 | 24.72 | 96 | 12154 | 26235 | 110550814 |
| Somnolence | 228.28 | 24.72 | 218 | 12032 | 297231 | 110279818 |
| Drug interaction | 214.92 | 24.72 | 270 | 11980 | 499913 | 110077136 |
| Hepatocellular injury | 176.90 | 24.72 | 94 | 12156 | 50548 | 110526501 |
| Agranulocytosis | 175.42 | 24.72 | 100 | 12150 | 61660 | 110515389 |
| Camptocormia | 153.35 | 24.72 | 29 | 12221 | 459 | 110576590 |
| Hyponatraemia | 150.81 | 24.72 | 151 | 12099 | 217502 | 110359547 |
| Altered state of consciousness | 144.30 | 24.72 | 86 | 12164 | 57540 | 110519509 |
| Cholestasis | 142.88 | 24.72 | 89 | 12161 | 64429 | 110512620 |
| Fall | 138.75 | 24.72 | 243 | 12007 | 603239 | 109973810 |
| Drug abuse | 137.67 | 24.72 | 131 | 12119 | 177280 | 110399769 |
| Cerebral artery thrombosis | 133.17 | 24.72 | 32 | 12218 | 1636 | 110575413 |
| Brain scan abnormal | 129.87 | 24.72 | 31 | 12219 | 1540 | 110575509 |
| Toxicity to various agents | 126.96 | 24.72 | 206 | 12044 | 480349 | 110096700 |
| Pleurothotonus | 120.34 | 24.72 | 32 | 12218 | 2466 | 110574583 |
| Acute kidney injury | 112.58 | 24.72 | 229 | 12021 | 635201 | 109941848 |
| Hepatic cytolysis | 97.43 | 24.72 | 66 | 12184 | 54987 | 110522062 |
| Wrong patient received product | 96.95 | 24.72 | 34 | 12216 | 6640 | 110570409 |
| Drug reaction with eosinophilia and systemic symptoms | 94.64 | 24.72 | 76 | 12174 | 82019 | 110495030 |
| Ischaemic stroke | 91.52 | 24.72 | 57 | 12193 | 41206 | 110535843 |
| Bradycardia | 89.87 | 24.72 | 98 | 12152 | 155419 | 110421630 |
| Respiratory distress | 88.53 | 24.72 | 68 | 12182 | 68806 | 110508243 |
| Areflexia | 85.17 | 24.72 | 31 | 12219 | 6738 | 110570311 |
| Extrapyramidal disorder | 77.26 | 24.72 | 45 | 12205 | 28822 | 110548227 |
| Miosis | 71.66 | 24.72 | 39 | 12211 | 21944 | 110555105 |
| Suicide attempt | 68.31 | 24.72 | 70 | 12180 | 103324 | 110473725 |
| Bradypnoea | 64.13 | 24.72 | 27 | 12223 | 8622 | 110568427 |
| Pneumonia aspiration | 62.94 | 24.72 | 60 | 12190 | 81173 | 110495876 |
| Thymus disorder | 61.31 | 24.72 | 14 | 12236 | 572 | 110576477 |
| Withdrawal syndrome | 58.82 | 24.72 | 39 | 12211 | 31341 | 110545708 |
| Arthralgia | 55.04 | 24.72 | 10 | 12240 | 779622 | 109797427 |
| Vertigo | 52.34 | 24.72 | 56 | 12194 | 86814 | 110490235 |
| Suicidal ideation | 52.15 | 24.72 | 58 | 12192 | 93879 | 110483170 |
| Hemiplegia | 51.84 | 24.72 | 32 | 12218 | 22750 | 110554299 |
| Cardio-respiratory arrest | 51.79 | 24.72 | 64 | 12186 | 115772 | 110461277 |
| Painful ejaculation | 50.54 | 24.72 | 9 | 12241 | 100 | 110576949 |
| Confusional state | 50.12 | 24.72 | 139 | 12111 | 468541 | 110108508 |
| Facial paralysis | 50.05 | 24.72 | 32 | 12218 | 24182 | 110552867 |
| Sedation complication | 48.02 | 24.72 | 29 | 12221 | 19826 | 110557223 |
| Hypotension | 47.99 | 24.72 | 147 | 12103 | 523702 | 110053347 |
| Disturbance in attention | 44.65 | 24.72 | 44 | 12206 | 61951 | 110515098 |
| Rash | 44 | 24.72 | 18 | 12232 | 820946 | 109756103 |
| Rash maculo-papular | 43.22 | 24.72 | 47 | 12203 | 74175 | 110502874 |
| Housebound | 42.78 | 24.72 | 10 | 12240 | 453 | 110576596 |
| Behaviour disorder | 42.63 | 24.72 | 21 | 12229 | 9626 | 110567423 |
| Poikiloderma | 42.18 | 24.72 | 10 | 12240 | 482 | 110576567 |
| Dissociative disorder | 41.68 | 24.72 | 12 | 12238 | 1239 | 110575810 |
| Traumatic haematoma | 41.65 | 24.72 | 14 | 12236 | 2407 | 110574642 |
| Adenomatous polyposis coli | 40.60 | 24.72 | 9 | 12241 | 321 | 110576728 |
| Hypothermia | 40.58 | 24.72 | 29 | 12221 | 26273 | 110550776 |
| Reticulocytosis | 39.57 | 24.72 | 10 | 12240 | 630 | 110576419 |
| Gamma-glutamyltransferase increased | 39.56 | 24.72 | 41 | 12209 | 61268 | 110515781 |
| Drug hypersensitivity | 38.93 | 24.72 | 3 | 12247 | 454087 | 110122962 |
| Drug dependence | 38.84 | 24.72 | 37 | 12213 | 49983 | 110527066 |
| Brain death | 37.30 | 24.72 | 17 | 12233 | 6556 | 110570493 |
| Blood lactic acid | 37.28 | 24.72 | 9 | 12241 | 469 | 110576580 |
| Pain in extremity | 37.16 | 24.72 | 5 | 12245 | 487113 | 110089936 |
| Drug-device interaction | 36.38 | 24.72 | 7 | 12243 | 122 | 110576927 |
| Cutaneous lymphoma | 36.29 | 24.72 | 8 | 12242 | 278 | 110576771 |
| Headache | 36.21 | 24.72 | 27 | 12223 | 882350 | 109694699 |
| Morbid thoughts | 35.98 | 24.72 | 10 | 12240 | 909 | 110576140 |
| Basilar artery occlusion | 35.91 | 24.72 | 8 | 12242 | 292 | 110576757 |
| Oesophageal food impaction | 35.75 | 24.72 | 9 | 12241 | 558 | 110576491 |
| Overdose | 35.12 | 24.72 | 79 | 12171 | 233715 | 110343334 |
| Anti-platelet antibody positive | 34.68 | 24.72 | 8 | 12242 | 342 | 110576707 |
| Dyspnoea | 33.77 | 24.72 | 44 | 12206 | 1106828 | 109470221 |
| Fear | 32.22 | 24.72 | 24 | 12226 | 23169 | 110553880 |
| Painful erection | 31.96 | 24.72 | 7 | 12243 | 236 | 110576813 |
| Vertebral artery occlusion | 31.81 | 24.72 | 8 | 12242 | 494 | 110576555 |
| Lichenoid keratosis | 31.72 | 24.72 | 15 | 12235 | 6287 | 110570762 |
| Exposure via transplant | 31.59 | 24.72 | 5 | 12245 | 25 | 110577024 |
| Coombs direct test positive | 31.33 | 24.72 | 8 | 12242 | 525 | 110576524 |
| Parkinsonism | 30.91 | 24.72 | 23 | 12227 | 22164 | 110554885 |
| Oesophageal achalasia | 30.51 | 24.72 | 9 | 12241 | 1012 | 110576037 |
| Initial insomnia | 29.94 | 24.72 | 17 | 12233 | 10372 | 110566677 |
| Benign soft tissue neoplasm | 29.90 | 24.72 | 6 | 12244 | 131 | 110576918 |
| Disease recurrence | 29.46 | 24.72 | 35 | 12215 | 60749 | 110516300 |
| Poisoning | 29.45 | 24.72 | 25 | 12225 | 29080 | 110547969 |
| Blood bilirubin unconjugated increased | 29.21 | 24.72 | 9 | 12241 | 1172 | 110575877 |
| Peripheral swelling | 28.86 | 24.72 | 5 | 12245 | 404029 | 110173020 |
| Infusion related reaction | 28.86 | 24.72 | 4 | 12246 | 381158 | 110195891 |
| Generalised anxiety disorder | 28.65 | 24.72 | 11 | 12239 | 2768 | 110574281 |
| Hepatitis | 28.40 | 24.72 | 42 | 12208 | 90012 | 110487037 |
| Rhabdomyolysis | 28.15 | 24.72 | 49 | 12201 | 120352 | 110456697 |
| Inappropriate antidiuretic hormone secretion | 28.12 | 24.72 | 26 | 12224 | 33825 | 110543224 |
| Limbic encephalitis | 28.04 | 24.72 | 8 | 12242 | 800 | 110576249 |
| Single umbilical artery | 27.72 | 24.72 | 4 | 12246 | 9 | 110577040 |
| Electrocardiogram QT prolonged | 27.66 | 24.72 | 46 | 12204 | 108914 | 110468135 |
| Pneumonia | 27.59 | 24.72 | 34 | 12216 | 876680 | 109700369 |
| Hypersensitivity | 26.76 | 24.72 | 6 | 12244 | 403992 | 110173057 |
| Hallucination, visual | 26.47 | 24.72 | 27 | 12223 | 39578 | 110537471 |
| Pain | 26.09 | 24.72 | 41 | 12209 | 954914 | 109622135 |
| Neuroleptic malignant syndrome | 26.07 | 24.72 | 25 | 12225 | 34034 | 110543015 |
| Blood glucose fluctuation | 26.04 | 24.72 | 14 | 12236 | 7684 | 110569365 |
| Haptoglobin decreased | 25.78 | 24.72 | 9 | 12241 | 1732 | 110575317 |
| Reduced facial expression | 25.74 | 24.72 | 11 | 12239 | 3640 | 110573409 |
| Persecutory delusion | 25.74 | 24.72 | 13 | 12237 | 6278 | 110570771 |
| Cerebral haematoma | 25.72 | 24.72 | 15 | 12235 | 9617 | 110567432 |
| Fatigue | 25.60 | 24.72 | 61 | 12189 | 1215897 | 109361152 |
| Respiratory acidosis | 25.46 | 24.72 | 17 | 12233 | 13809 | 110563240 |
| Disorientation | 25.28 | 24.72 | 35 | 12215 | 70636 | 110506413 |
| Drug intolerance | 25.06 | 24.72 | 7 | 12243 | 406505 | 110170544 |
| Penile pain | 25.02 | 24.72 | 8 | 12242 | 1176 | 110575873 |
| Drug-disease interaction | 24.85 | 24.72 | 9 | 12241 | 1927 | 110575122 |
| Frontotemporal dementia | 24.77 | 24.72 | 7 | 12243 | 676 | 110576373 |
| Infection | 24.76 | 24.72 | 5 | 12245 | 362195 | 110214854 |
None
| Source | Code | Description |
|---|---|---|
| ATC | N06AX03 | NERVOUS SYSTEM PSYCHOANALEPTICS ANTIDEPRESSANTS Other antidepressants |
| MeSH PA | D000317 | Adrenergic alpha-Antagonists |
| MeSH PA | D000928 | Antidepressive Agents |
| MeSH PA | D006633 | Histamine Antagonists |
| MeSH PA | D006634 | Histamine H1 Antagonists |
| MeSH PA | D011619 | Psychotropic Drugs |
| MeSH PA | D012702 | Serotonin Antagonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018490 | Serotonin Agents |
| MeSH PA | D018663 | Adrenergic Agents |
| MeSH PA | D018674 | Adrenergic Antagonists |
| MeSH PA | D018687 | Antidepressive Agents, Second-Generation |
| CHEBI has role | CHEBI:176497 | geroprotector |
| CHEBI has role | CHEBI:35469 | antidepressant |
| CHEBI has role | CHEBI:35474 | anxiolytic drug |
| CHEBI has role | CHEBI:35476 | antipsychotic agent |
| CHEBI has role | CHEBI:35640 | adrenergic uptake inhibitor |
| CHEBI has role | CHEBI:35678 | histamine agonist |
| CHEBI has role | CHEBI:35717 | sedative |
| CHEBI has role | CHEBI:37890 | ฮฑ-adrenergic antagonist |
| CHEBI has role | CHEBI:37955 | H<small><sub>1</sub></small>-receptor antagonist |
| CHEBI has role | CHEBI:48279 | serotonergic antagonist |
| CHEBI has role | CHEBI:76779 | EC 3.4.21.26 (prolyl oligopeptidase) inhibitor |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Major depressive disorder | indication | 370143000 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 8.2 | Basic |
| pKa2 | 1.03 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | GPCR | ANTAGONIST | Ki | 8.52 | WOMBAT-PK | IUPHAR | |||
| 5-hydroxytryptamine receptor 2B | GPCR | ANTAGONIST | Ki | 8.12 | WOMBAT-PK | IUPHAR | |||
| 5-hydroxytryptamine receptor 2A | GPCR | ANTAGONIST | Ki | 8.17 | WOMBAT-PK | IUPHAR | |||
| Alpha-2A adrenergic receptor | GPCR | Ki | 8.32 | WOMBAT-PK | |||||
| Sodium-dependent serotonin transporter | Transporter | Ki | 5.40 | PDSP | |||||
| Sodium-dependent noradrenaline transporter | Transporter | Kd | 7.15 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 6.13 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | Ki | 7.18 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | Ki | 7.06 | WOMBAT-PK | |||||
| Alpha-1A adrenergic receptor | GPCR | IC50 | 6.39 | CHEMBL | |||||
| Alpha-2B adrenergic receptor | GPCR | Ki | 7.57 | WOMBAT-PK | |||||
| D(3) dopamine receptor | GPCR | Ki | 5.55 | CHEMBL | |||||
| Histamine H1 receptor | GPCR | Ki | 9.25 | WOMBAT-PK | |||||
| Histamine H2 receptor | GPCR | Ki | 6.00 | DRUG MATRIX | |||||
| Histamine H4 receptor | GPCR | EC50 | 6.13 | WOMBAT-PK | |||||
| Muscarinic acetylcholine receptor M1 | GPCR | Ki | 6.47 | DRUG MATRIX | |||||
| Muscarinic acetylcholine receptor M2 | GPCR | Ki | 6.42 | DRUG MATRIX | |||||
| Muscarinic acetylcholine receptor M3 | GPCR | Ki | 6.53 | DRUG MATRIX | |||||
| Muscarinic acetylcholine receptor M4 | GPCR | Ki | 6.54 | DRUG MATRIX | |||||
| Muscarinic acetylcholine receptor M5 | GPCR | Ki | 6.64 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | Ki | 7.53 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 1D | GPCR | Ki | 6.99 | WOMBAT-PK | |||||
| Alpha-2C adrenergic receptor | GPCR | Ki | 8.42 | WOMBAT-PK | |||||
| Sodium-dependent dopamine transporter | Transporter | Ki | 5.03 | PDSP | |||||
| D(4) dopamine receptor | GPCR | IC50 | 5.48 | CHEMBL | |||||
| Alpha-1D adrenergic receptor | GPCR | ANTAGONIST | Ki | 7.50 | IUPHAR | ||||
| 5-hydroxytryptamine receptor 3A | Ion channel | Ki | 6.21 | DRUG MATRIX | |||||
| Alpha-1B adrenergic receptor | GPCR | ANTAGONIST | Ki | 7.40 | IUPHAR | ||||
| 5-hydroxytryptamine receptor 1F | GPCR | Ki | 8.06 | WOMBAT-PK | |||||
| Sodium channel alpha subunits; brain (Types I, II, III) | Ion channel | IC50 | 5.26 | CHEMBL | |||||
| D(1A) dopamine receptor | GPCR | Ki | 6 | WOMBAT-PK | |||||
| D(2) dopamine receptor | GPCR | Ki | 5.66 | CHEMBL | |||||
| Alpha-1B adrenergic receptor | GPCR | Ki | 7.18 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | Ki | 5.33 | CHEMBL | |||||
| Alpha-1A adrenergic receptor | GPCR | IC50 | 10.15 | CHEMBL | |||||
| Histamine H1 receptor | GPCR | Ki | 9.07 | CHEMBL | |||||
| D(2) dopamine receptor | GPCR | Ki | 6.08 | CHEMBL | |||||
| Sodium-dependent serotonin transporter | Transporter | IC50 | 5.54 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | Ki | 8.82 | CHEMBL | |||||
| Transporter | Transporter | Ki | 7.59 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | Ki | 7.20 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | ANTAGONIST | Ki | 7 | IUPHAR | ||||
| D(1A) dopamine receptor | GPCR | Ki | 5.85 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | Ki | 8.85 | CHEMBL | |||||
| Alpha-1A adrenergic receptor | GPCR | Ki | 7.37 | CHEMBL | |||||
| D(3) dopamine receptor | GPCR | Ki | 5.82 | CHEMBL | |||||
| Alpha-2A adrenergic receptor | GPCR | Ki | 7.77 | CHEMBL | |||||
| Muscarinic acetylcholine receptor M5 | GPCR | IC50 | 5.72 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | ANTAGONIST | Ki | 7.40 | IUPHAR | ||||
| Serotonin 3 (5-HT3) receptor | Ion channel | Ki | 7.15 | CHEMBL | |||||
| Serotonin 1 (5-HT1) receptor | GPCR | Ki | 6.24 | CHEMBL | |||||
| Adrenergic receptor alpha-2 | GPCR | Ki | 7.21 | CHEMBL | |||||
| Cerebral cortex alpha adrenergic receptor | GPCR | IC50 | 8.22 | CHEMBL | |||||
| Serotonin 2 (5-HT2) receptor | GPCR | Ki | 8.96 | CHEMBL | |||||
| Serotonin 3 receptor (5HT3) | Ion channel | Ki | 6.60 | CHEMBL | |||||
| G-protein coupled receptor | GPCR | IC50 | 4.14 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | ANTAGONIST | Ki | 8.30 | IUPHAR |
| ID | Source |
|---|---|
| D01358 | KEGG_DRUG |
| 21535-47-7 | SECONDARY_CAS_RN |
| 4027429 | VANDF |
| C0025912 | UMLSCUI |
| CHEBI:51137 | CHEBI |
| WRU | PDB_CHEM_ID |
| CHEMBL6437 | ChEMBL_ID |
| CHEMBL544428 | ChEMBL_ID |
| DB06148 | DRUGBANK_ID |
| D008803 | MESH_DESCRIPTOR_UI |
| 4184 | PUBCHEM_CID |
| 135 | IUPHAR_LIGAND_ID |
| 2543 | INN_ID |
| 250PJI13LM | UNII |
| 203127 | RXNORM |
| 18113 | MMSL |
| 004006 | NDDF |
| 004007 | NDDF |
| 387565003 | SNOMEDCT_US |
| 395795008 | SNOMEDCT_US |
| 96200003 | SNOMEDCT_US |
| 250PJI13LM | INXIGHT DRUGS |
None