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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 3881 | 642-72-8 |
| Dose | Unit | Route |
|---|---|---|
| 0.15 | g | O |
| 0.15 | g | R |
| 9 | mg | O |
| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 87 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 1.53 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 2.28 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.80 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 8.10 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AKT3,ALK,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK2,JAK3,MAP3K21,MAP3K7,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MET,MTOR,NTRK2,PAK4,PDK2,PDK4,PDPK1,PIK3CB,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,TEK,TTK | 46 | |||
| kinase-selectivity-class | AXL | 1 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 0.596 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| rat-kpuu-brain | Rat brain Kpuu | 0.904 | % | High | 1 |
None
| 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 |
|---|---|---|---|---|---|---|
| Macular degeneration | 390.63 | 44.79 | 142 | 8085 | 37828 | 90582392 |
| Vaginal flatulence | 384.68 | 44.79 | 108 | 8119 | 12530 | 90607690 |
| Proctitis | 364.56 | 44.79 | 108 | 8119 | 15151 | 90605069 |
| Female genital tract fistula | 351.96 | 44.79 | 109 | 8118 | 17759 | 90602461 |
| Chronic sinusitis | 349 | 44.79 | 116 | 8111 | 23686 | 90596534 |
| Radiculopathy | 344.02 | 44.79 | 108 | 8119 | 18397 | 90601823 |
| Vaginal discharge | 338.65 | 44.79 | 108 | 8119 | 19356 | 90600864 |
| Paraesthesia oral | 320.33 | 44.79 | 117 | 8110 | 31542 | 90588678 |
| Oral candidiasis | 289.49 | 44.79 | 112 | 8115 | 35343 | 90584877 |
| Rectal haemorrhage | 251.95 | 44.79 | 131 | 8096 | 82613 | 90537607 |
| Procedural pain | 249.81 | 44.79 | 99 | 8128 | 33261 | 90586959 |
| Frequent bowel movements | 244.57 | 44.79 | 114 | 8113 | 56821 | 90563399 |
| Colitis ulcerative | 220.25 | 44.79 | 108 | 8119 | 60158 | 90560062 |
| Haematochezia | 212.17 | 44.79 | 111 | 8116 | 70802 | 90549418 |
| Colitis | 210.74 | 44.79 | 110 | 8117 | 69832 | 90550388 |
| Constipation | 202.98 | 44.79 | 182 | 8045 | 280213 | 90340007 |
| Anaemia | 172.92 | 44.79 | 185 | 8042 | 352617 | 90267603 |
| Weight decreased | 143.30 | 44.79 | 174 | 8053 | 379736 | 90240484 |
| Mouth ulceration | 138.11 | 44.79 | 69 | 8158 | 39905 | 90580315 |
| Neutropenic sepsis | 132.83 | 44.79 | 53 | 8174 | 18077 | 90602143 |
| Skin candida | 127.60 | 44.79 | 30 | 8197 | 1711 | 90618509 |
| Therapeutic product effect incomplete | 124.74 | 44.79 | 118 | 8109 | 193778 | 90426442 |
| Abdominal pain | 117.39 | 44.79 | 161 | 8066 | 395560 | 90224660 |
| Nausea | 114.13 | 44.79 | 285 | 7942 | 1110031 | 89510189 |
| Erythema | 108.15 | 44.79 | 118 | 8109 | 229128 | 90391092 |
| Dyspepsia | 107.69 | 44.79 | 110 | 8117 | 198050 | 90422170 |
| Mucosal inflammation | 99.21 | 44.79 | 63 | 8164 | 57562 | 90562658 |
| Hypomagnesaemia | 84.88 | 44.79 | 48 | 8179 | 35540 | 90584680 |
| Pyrexia | 72.14 | 44.79 | 174 | 8053 | 660311 | 89959909 |
| Colorectal cancer metastatic | 69.46 | 44.79 | 16 | 8211 | 833 | 90619387 |
| Headache | 63.91 | 44.79 | 197 | 8030 | 862549 | 89757671 |
| Excessive eye blinking | 61.83 | 44.79 | 16 | 8211 | 1356 | 90618864 |
| Ejection fraction decreased | 61.49 | 44.79 | 35 | 8192 | 26218 | 90594002 |
| Diarrhoea | 59.22 | 44.79 | 203 | 8024 | 938987 | 89681233 |
| Central pain syndrome | 56.81 | 44.79 | 13 | 8214 | 657 | 90619563 |
| Nervous system disorder | 48.46 | 44.79 | 28 | 8199 | 21565 | 90598655 |
| Malaise | 47.19 | 44.79 | 138 | 8089 | 585848 | 90034372 |
| Lymphoedema | 45.29 | 44.79 | 23 | 8204 | 13730 | 90606490 |
| Intestinal dilatation | 45.04 | 44.79 | 14 | 8213 | 2296 | 90617924 |
| 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 |
|---|---|---|---|---|---|---|
| Neutropenic sepsis | 65.17 | 35.28 | 23 | 1348 | 15923 | 42604041 |
| 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 |
|---|---|---|---|---|---|---|
| Vaginal flatulence | 390.00 | 36.06 | 107 | 9402 | 12037 | 110567753 |
| Macular degeneration | 365.83 | 36.06 | 116 | 9393 | 21543 | 110558247 |
| Female genital tract fistula | 361.79 | 36.06 | 108 | 9401 | 16411 | 110563379 |
| Proctitis | 354.88 | 36.06 | 107 | 9402 | 16820 | 110562970 |
| Vaginal discharge | 348.93 | 36.06 | 107 | 9402 | 17801 | 110561989 |
| Chronic sinusitis | 345.10 | 36.06 | 115 | 9394 | 24969 | 110554821 |
| Radiculopathy | 340.84 | 36.06 | 107 | 9402 | 19229 | 110560561 |
| Paraesthesia oral | 315.67 | 36.06 | 116 | 9393 | 33555 | 110546235 |
| Oral candidiasis | 273.38 | 36.06 | 113 | 9396 | 44647 | 110535143 |
| Procedural pain | 245.32 | 36.06 | 98 | 9411 | 35467 | 110544323 |
| Frequent bowel movements | 222.89 | 36.06 | 113 | 9396 | 71277 | 110508513 |
| Rectal haemorrhage | 213.17 | 36.06 | 131 | 9378 | 119702 | 110460088 |
| Constipation | 199.16 | 36.06 | 196 | 9313 | 357590 | 110222200 |
| Colitis ulcerative | 197.42 | 36.06 | 107 | 9402 | 77256 | 110502534 |
| Colitis | 179.73 | 36.06 | 111 | 9398 | 102212 | 110477578 |
| Neutropenic sepsis | 172.14 | 36.06 | 73 | 9436 | 30673 | 110549117 |
| Haematochezia | 167.39 | 36.06 | 111 | 9398 | 115413 | 110464377 |
| Mouth ulceration | 155.45 | 36.06 | 78 | 9431 | 48060 | 110531730 |
| Anaemia | 136.28 | 36.06 | 199 | 9310 | 546887 | 110032903 |
| Dyspepsia | 129.70 | 36.06 | 117 | 9392 | 190848 | 110388942 |
| Weight decreased | 123.42 | 36.06 | 175 | 9334 | 467882 | 110111908 |
| Nausea | 122.85 | 36.06 | 303 | 9206 | 1235387 | 109344403 |
| Skin candida | 115.54 | 36.06 | 29 | 9480 | 2299 | 110577491 |
| Therapeutic product effect incomplete | 113.93 | 36.06 | 117 | 9392 | 223688 | 110356102 |
| Erythema | 96.65 | 36.06 | 122 | 9387 | 291325 | 110288465 |
| Abdominal pain | 92.29 | 36.06 | 161 | 9348 | 512828 | 110066962 |
| Mucosal inflammation | 90.16 | 36.06 | 71 | 9438 | 96070 | 110483720 |
| Pyrexia | 81.29 | 36.06 | 213 | 9296 | 898052 | 109681738 |
| Headache | 78.57 | 36.06 | 208 | 9301 | 882169 | 109697621 |
| Hypomagnesaemia | 77.79 | 36.06 | 54 | 9455 | 60316 | 110519474 |
| Diarrhoea | 67.80 | 36.06 | 233 | 9276 | 1139272 | 109440518 |
| Colorectal cancer metastatic | 60.36 | 36.06 | 16 | 9493 | 1573 | 110578217 |
| Central pain syndrome | 54.90 | 36.06 | 13 | 9496 | 807 | 110578983 |
| Excessive eye blinking | 53.21 | 36.06 | 15 | 9494 | 1855 | 110577935 |
| Infusion related reaction | 52.67 | 36.06 | 107 | 9402 | 381055 | 110198735 |
| Hypokalaemia | 49.04 | 36.06 | 69 | 9440 | 182379 | 110397411 |
| Ejection fraction decreased | 49.01 | 36.06 | 35 | 9474 | 40845 | 110538945 |
| Lymphoedema | 44.68 | 36.06 | 23 | 9486 | 14906 | 110564884 |
| Malaise | 43.86 | 36.06 | 142 | 9367 | 671677 | 109908113 |
| Intestinal dilatation | 39.61 | 36.06 | 14 | 9495 | 3606 | 110576184 |
| Bleeding time prolonged | 39.58 | 36.06 | 11 | 9498 | 1291 | 110578499 |
| Nervous system disorder | 37.65 | 36.06 | 27 | 9482 | 31694 | 110548096 |
| Neuropathy peripheral | 37.06 | 36.06 | 60 | 9449 | 179217 | 110400573 |
None
| Source | Code | Description |
|---|---|---|
| ATC | A01AD02 | ALIMENTARY TRACT AND METABOLISM STOMATOLOGICAL PREPARATIONS STOMATOLOGICAL PREPARATIONS Other agents for local oral treatment |
| ATC | G02CC03 | GENITO URINARY SYSTEM AND SEX HORMONES OTHER GYNECOLOGICALS OTHER GYNECOLOGICALS Antiinflammatory products for vaginal administration |
| ATC | M01AX07 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Other antiinflammatory and antirheumatic agents, non-steroids |
| ATC | M02AA05 | MUSCULO-SKELETAL SYSTEM TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN Antiinflammatory preparations, non-steroids for topical use |
| ATC | R02AX03 | RESPIRATORY SYSTEM THROAT PREPARATIONS THROAT PREPARATIONS Other throat preparations |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| CHEBI has role | CHEBI:67079 | anti-inflammatory agent |
| CHEBI has role | CHEBI:35337 | central nervous system stimulant |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35480 | analgesic |
| CHEBI has role | CHEBI:35499 | hallucinogen |
| CHEBI has role | CHEBI:36333 | local anaesthetic |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Pain | indication | 22253000 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 10.78 | Basic |
| pKa2 | 1.65 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Soluble guanylate cyclase | Enzyme | EC50 | 5.99 | CHEMBL |
| ID | Source |
|---|---|
| D01410 | KEGG_DRUG |
| 132-69-4 | SECONDARY_CAS_RN |
| C0005099 | UMLSCUI |
| CHEBI:94563 | CHEBI |
| CHEMBL12610 | ChEMBL_ID |
| CHEMBL1528134 | ChEMBL_ID |
| DB09084 | DRUGBANK_ID |
| 1927 | INN_ID |
| 4O21U048EF | UNII |
| 12555 | PUBCHEM_CID |
| 1425 | RXNORM |
| 003474 | NDDF |
| 004658 | NDDF |
| 331143003 | SNOMEDCT_US |
| 350307000 | SNOMEDCT_US |
| 421319000 | SNOMEDCT_US |
| D001591 | MESH_DESCRIPTOR_UI |
None