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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-infectives, sulfonamides | 2527 | 72-14-0 |
None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.104 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.862 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 19.498 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 2.307 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 35.100 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 45.580 | % | High | 1 |
| herg | hERG pIC50 | 4.025 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 2.028 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.793 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 24.830 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT3,ALK,AURKA,AURKB,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,CHEK1,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,ITK,JAK1,JAK2,MAP2K6,MAP3K1,MAP3K21,MAP3K7,MAP4K1,MAPK12,MAPK7,MAPK9,MARK4,MTOR,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CB,PIK3CD,PIM2,PRKCD,PRKDC,SGK1,SIK2,SIK3,STK33,SYK,TEK,TTK,ULK1 | 54 | |||
| kinase-selectivity-class | ACVR2A,AURKA,AXL,CDK1,CDK9,DDR1,DYRK1B,EPHB4,ERBB2,GRK2,JAK1,MAP2K3,MAP2K6,MAP3K7,MAP4K1,MAPK12,MAPK7,MARK4,PDK4,PRKDC,SGK1,SIK2,SIK3,STK33,SYK,TEK,TTK,ULK1 | 28 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.807 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 4.603 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 42.850 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.905 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 33.440 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 1.679 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 92.340 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 17.090 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 939.723 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Sept. 12, 1945 | FDA | ORTHO MCNEIL PHARM |
| 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 |
|---|---|---|---|---|---|---|
| Subcutaneous drug absorption impaired | 253.25 | 81.63 | 105 | 23920 | 13440 | 90590982 |
| General symptom | 241.88 | 81.63 | 104 | 23921 | 14564 | 90589858 |
| Rash vesicular | 223.47 | 81.63 | 105 | 23920 | 18092 | 90586330 |
| Breast cancer stage II | 221.62 | 81.63 | 130 | 23895 | 35204 | 90569218 |
| Pustular psoriasis | 218.46 | 81.63 | 104 | 23921 | 18452 | 90585970 |
| Back disorder | 211.70 | 81.63 | 113 | 23912 | 25518 | 90578904 |
| Myositis | 209.55 | 81.63 | 110 | 23915 | 24018 | 90580404 |
| Dislocation of vertebra | 180.46 | 81.63 | 136 | 23889 | 55832 | 90548590 |
| Adjustment disorder with depressed mood | 178.77 | 81.63 | 136 | 23889 | 56617 | 90547805 |
| Folliculitis | 148.74 | 81.63 | 224 | 23801 | 204129 | 90400293 |
| Wound infection | 146.27 | 81.63 | 160 | 23865 | 106242 | 90498180 |
| Hypocholesterolaemia | 144.66 | 81.63 | 57 | 23968 | 6392 | 90598030 |
| X-ray abnormal | 138.97 | 81.63 | 107 | 23918 | 45317 | 90559105 |
| Joint range of motion decreased | 135.12 | 81.63 | 173 | 23852 | 135470 | 90468952 |
| Irritable bowel syndrome | 130.94 | 81.63 | 213 | 23812 | 207235 | 90397187 |
| Anti-cyclic citrullinated peptide antibody positive | 129.68 | 81.63 | 228 | 23797 | 236205 | 90368217 |
| Muscle injury | 123.35 | 81.63 | 190 | 23835 | 176464 | 90427958 |
| Disability | 122.50 | 81.63 | 95 | 23930 | 40650 | 90563772 |
| Impaired healing | 122.21 | 81.63 | 221 | 23804 | 233978 | 90370444 |
| Wound | 121.72 | 81.63 | 256 | 23769 | 302724 | 90301698 |
| Pericarditis | 118.82 | 81.63 | 237 | 23788 | 269914 | 90334508 |
| Blood cholesterol increased | 118.48 | 81.63 | 204 | 23821 | 207808 | 90396614 |
| Hypercholesterolaemia | 117.09 | 81.63 | 139 | 23886 | 100753 | 90503669 |
| Swollen joint count increased | 115.75 | 81.63 | 145 | 23880 | 111061 | 90493361 |
| Lower respiratory tract infection | 111.53 | 81.63 | 221 | 23804 | 250438 | 90353984 |
| Rheumatoid factor positive | 107.93 | 81.63 | 176 | 23849 | 171474 | 90432948 |
| Drug ineffective | 105.36 | 81.63 | 128 | 23897 | 1384170 | 89220252 |
| Liver injury | 103.35 | 81.63 | 172 | 23853 | 170395 | 90434027 |
| Pemphigus | 103.17 | 81.63 | 251 | 23774 | 326613 | 90277809 |
| Peripheral venous disease | 103.00 | 81.63 | 119 | 23906 | 83802 | 90520620 |
| Glossodynia | 101.46 | 81.63 | 247 | 23778 | 321532 | 90282890 |
| Rheumatic fever | 98.98 | 81.63 | 159 | 23866 | 152962 | 90451460 |
| Helicobacter infection | 97.29 | 81.63 | 197 | 23828 | 226653 | 90377769 |
| Grip strength decreased | 95.19 | 81.63 | 120 | 23905 | 92456 | 90511966 |
| Type 2 diabetes mellitus | 92.55 | 81.63 | 181 | 23844 | 203063 | 90401359 |
| Duodenal ulcer perforation | 92.32 | 81.63 | 190 | 23835 | 221098 | 90383324 |
| Blister | 91.54 | 81.63 | 206 | 23819 | 254792 | 90349630 |
| Fluid retention | 90.27 | 81.63 | 114 | 23911 | 87977 | 90516445 |
| Walking aid user | 90.16 | 81.63 | 75 | 23950 | 35431 | 90568991 |
| Ill-defined disorder | 89.50 | 81.63 | 169 | 23856 | 184722 | 90419700 |
| Synovitis | 89.28 | 81.63 | 239 | 23786 | 329513 | 90274909 |
| Psoriatic arthropathy | 85.93 | 81.63 | 188 | 23837 | 228147 | 90376275 |
| Memory impairment | 85.39 | 81.63 | 172 | 23853 | 197072 | 90407350 |
| Fall | 85.30 | 81.63 | 13 | 24012 | 481797 | 90122625 |
| Amnesia | 84.68 | 81.63 | 123 | 23902 | 108382 | 90496040 |
| Hand deformity | 84.49 | 81.63 | 219 | 23806 | 296143 | 90308279 |
| Migraine | 83.58 | 81.63 | 167 | 23858 | 190225 | 90414197 |
| Pulmonary fibrosis | 82.64 | 81.63 | 121 | 23904 | 107382 | 90497040 |
| Delirium | 82.46 | 81.63 | 119 | 23906 | 104240 | 90500182 |
| Lupus vulgaris | 82.28 | 81.63 | 79 | 23946 | 44980 | 90559442 |
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 |
|---|---|---|---|---|---|---|
| Hypocholesterolaemia | 177.57 | 86.65 | 57 | 16262 | 6364 | 110566616 |
| Peripheral venous disease | 165.02 | 86.65 | 120 | 16199 | 83997 | 110488983 |
| Breast cancer stage II | 154.17 | 86.65 | 77 | 16242 | 27298 | 110545682 |
| Lupus vulgaris | 146.98 | 86.65 | 80 | 16239 | 33803 | 110539177 |
| Adjustment disorder with depressed mood | 137.93 | 86.65 | 84 | 16235 | 43799 | 110529181 |
| General symptom | 137.31 | 86.65 | 51 | 16268 | 8795 | 110564185 |
| Subcutaneous drug absorption impaired | 136.90 | 86.65 | 49 | 16270 | 7610 | 110565370 |
| Dislocation of vertebra | 135.66 | 86.65 | 83 | 16236 | 43638 | 110529342 |
| Bursitis | 134.56 | 86.65 | 128 | 16191 | 129790 | 110443190 |
| Wound infection | 131.50 | 86.65 | 111 | 16208 | 96354 | 110476626 |
| Folliculitis | 129.55 | 86.65 | 141 | 16178 | 167512 | 110405468 |
| Wound | 124.76 | 86.65 | 163 | 16156 | 234274 | 110338706 |
| Back disorder | 121.21 | 86.65 | 60 | 16259 | 20862 | 110552118 |
| Joint range of motion decreased | 120.42 | 86.65 | 117 | 16202 | 121715 | 110451265 |
| Bone erosion | 118.81 | 86.65 | 78 | 16241 | 46293 | 110526687 |
| Taste disorder | 116.36 | 86.65 | 88 | 16231 | 65299 | 110507681 |
| Pemphigus | 115.42 | 86.65 | 150 | 16169 | 214420 | 110358560 |
| Breast cancer stage III | 113.95 | 86.65 | 94 | 16225 | 79023 | 110493957 |
| Pericarditis | 112.94 | 86.65 | 150 | 16169 | 218964 | 110354016 |
| Glossodynia | 112.93 | 86.65 | 151 | 16168 | 221853 | 110351127 |
| Irritable bowel syndrome | 107.93 | 86.65 | 127 | 16192 | 164088 | 110408892 |
| Anti-cyclic citrullinated peptide antibody positive | 106.99 | 86.65 | 133 | 16186 | 181851 | 110391129 |
| Pustular psoriasis | 106.44 | 86.65 | 48 | 16271 | 13557 | 110559423 |
| Rash vesicular | 106.15 | 86.65 | 49 | 16270 | 14603 | 110558377 |
| Exostosis | 105.01 | 86.65 | 72 | 16247 | 45884 | 110527096 |
| Impaired healing | 104.97 | 86.65 | 137 | 16182 | 196580 | 110376400 |
| Blepharospasm | 104.70 | 86.65 | 77 | 16242 | 54774 | 110518206 |
| Night sweats | 102.27 | 86.65 | 112 | 16207 | 133871 | 110439109 |
| Musculoskeletal pain | 101.62 | 86.65 | 130 | 16189 | 182893 | 110390087 |
| Retinitis | 96.78 | 86.65 | 60 | 16259 | 32267 | 110540713 |
| Psoriatic arthropathy | 94.22 | 86.65 | 130 | 16189 | 196631 | 110376349 |
| Type 2 diabetes mellitus | 93.87 | 86.65 | 123 | 16196 | 177109 | 110395871 |
| Liver injury | 93.36 | 86.65 | 113 | 16206 | 150300 | 110422680 |
| Nail disorder | 92.24 | 86.65 | 73 | 16246 | 57862 | 110515118 |
| Product quality issue | 91.31 | 86.65 | 82 | 16237 | 77217 | 110495763 |
| Laryngitis | 91.16 | 86.65 | 64 | 16255 | 42347 | 110530633 |
| X-ray abnormal | 87.75 | 86.65 | 60 | 16259 | 38057 | 110534923 |
| Hypercholesterolaemia | 87.42 | 86.65 | 86 | 16233 | 90751 | 110482229 |
None
| Source | Code | Description |
|---|---|---|
| ATC | D06BA02 | DERMATOLOGICALS ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE CHEMOTHERAPEUTICS FOR TOPICAL USE Sulfonamides |
| ATC | J01EB07 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE SULFONAMIDES AND TRIMETHOPRIM Short-acting sulfonamides |
| MeSH PA | D000890 | Anti-Infective Agents |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:35441 | antiinfective agent |
| CHEBI has role | CHEBI:35703 | xenobiotic |
| CHEBI has role | CHEBI:50502 | EC 2.5.1.15 (dihydropteroate synthase) inhibitor |
| CHEBI has role | CHEBI:78298 | environmental contaminant |
| CHEBI has role | CHEBI:88188 | drug allergen |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Vulvovaginitis | indication | 53277000 | DOID:2273 |
| Gardnerella Vaginalis Bacterial Vaginosis | indication | ||
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Anemia due to enzyme deficiency | contraindication | 111577008 | |
| Deficiency of glucose-6-phosphate dehydrogenase | contraindication | 124134002 | DOID:2862 |
| Disease of blood AND/OR blood-forming organ | contraindication | 191124002 | DOID:74 |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Breastfeeding (mother) | contraindication | 413712001 | |
| Porphyria | contraindication | 418470004 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 7.16 | acidic |
| pKa2 | 2.48 | Basic |
| pKa3 | 1.61 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | GPCR | IC50 | 4.16 | WOMBAT-PK | |||||
| Dihydropteroate synthase | Enzyme | INHIBITOR | IC50 | 5.60 | CHEMBL | CHEMBL | |||
| Endothelin-1 receptor | GPCR | IC50 | 4.16 | CHEMBL | |||||
| Transcriptional activator protein LasR | Transcription factor | IC50 | 5.05 | CHEMBL |
| ID | Source |
|---|---|
| 4018558 | VUID |
| N0000178992 | NUI |
| D01047 | KEGG_DRUG |
| 4018558 | VANDF |
| C0038722 | UMLSCUI |
| CHEBI:9337 | CHEBI |
| YTZ | PDB_CHEM_ID |
| CHEMBL437 | ChEMBL_ID |
| DB06147 | DRUGBANK_ID |
| D000077589 | MESH_DESCRIPTOR_UI |
| 5340 | PUBCHEM_CID |
| 12699 | IUPHAR_LIGAND_ID |
| 428 | INN_ID |
| Y7FKS2XWQH | UNII |
| 10193 | RXNORM |
| 5529 | MMSL |
| 002815 | NDDF |
| 16867004 | SNOMEDCT_US |
| 387093005 | SNOMEDCT_US |
None