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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-infectives, sulfonamides | 2505 | 57-67-0 |
| Dose | Unit | Route |
|---|---|---|
| 4 | g | O |
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.891 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 2.529 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 1.892 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.069 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 87.600 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 96.490 | % | High | 1 |
| herg | hERG pIC50 | 3.393 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.538 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.556 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 85.080 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT1,AKT2,AKT3,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK4,CDK5,CDK9,CHEK1,CSF1R,DDR1,DYRK1B,EIF2AK3,EPHA2,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,KIT,MAP2K1,MAP2K6,MAP3K1,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAPK1,MAPK10,MAPK12,MAPK14,MAPK7,MAPK8,MAPK9,MAPKAPK2,MAPKAPK5,MARK4,MELK,MTOR,NTRK2,PAK4,PDK1,PDK2,PDK4,PDPK1,PIK3CB,PIK3CD,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ULK2,ZAP70 | 75 | |||
| kinase-selectivity-class | ACVR2A,ACVR2B,AURKA,AXL,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,GRK2,JAK1,JAK2,MAP2K3,MAP2K6,MAP3K7,MAPK12,MAPK7,NTRK3,PDK1,PDK4,PRKDC,SGK1,SIK2,SIK3,STK33,SYK,TEK,TTK,ULK1 | 30 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.460 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 0.931 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 93.230 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.030 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 95.560 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 0.836 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 97.950 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 84.870 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 837.529 | uM | High | 1 |
None
None
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 |
|---|---|---|---|---|---|---|
| Pulmonary pain | 373.44 | 203.35 | 63 | 1055 | 6230 | 110581951 |
| Amyloid arthropathy | 279.13 | 203.35 | 41 | 1077 | 1639 | 110586542 |
None
| Source | Code | Description |
|---|---|---|
| ATC | A07AB03 | ALIMENTARY TRACT AND METABOLISM ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS INTESTINAL ANTIINFECTIVES Sulfonamides |
| MeSH PA | D000890 | Anti-Infective Agents |
| CHEBI has role | CHEBI:35441 | antiinfective agent |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 11.59 | acidic |
| pKa2 | 2.65 | Basic |
| pKa3 | 0.25 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prothrombin | Enzyme | Ki | 7.02 | CHEMBL | |||||
| Trypsin | Enzyme | Ki | 5.87 | CHEMBL | |||||
| Protein argonaute-2 | Enzyme | Kd | 4.31 | CHEMBL |
| ID | Source |
|---|---|
| N0000166871 | NUI |
| D02437 | KEGG_DRUG |
| C0038681 | UMLSCUI |
| CHEBI:94621 | CHEBI |
| QA9 | PDB_CHEM_ID |
| CHEMBL338802 | ChEMBL_ID |
| DB13726 | DRUGBANK_ID |
| D013414 | MESH_DESCRIPTOR_UI |
| 5324 | PUBCHEM_CID |
| 12639 | IUPHAR_LIGAND_ID |
| 423 | INN_ID |
| 15XQ8043FN | UNII |
| 10174 | RXNORM |
| 002839 | NDDF |
| 387500006 | SNOMEDCT_US |
| 86939001 | SNOMEDCT_US |
None