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| Stem definition | Drug id | CAS RN |
|---|---|---|
| quinoline derivatives | 3101 | 132-60-5 |
| Dose | Unit | Route |
|---|---|---|
| 1 | g | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Hosey CM, Chan R, Benet LZ |
| S (Water solubility) | 0.16 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BA (Bioavailability) | 87.21 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.047 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 3.105 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 65.917 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 4.753 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 1.100 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 1.910 | % | High | 1 |
| herg | hERG pIC50 | 4.029 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 4.966 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 2.965 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 0.540 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,ERBB2,FLT3,GRK2,GSK3B,ITK,JAK1,JAK2,MAP2K6,MAP3K21,MAP3K7,MAPK7,MAPK9,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CB,PIK3CD,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1 | 44 | |||
| kinase-selectivity-class | ACVR2A,ACVR2B,AXL,BRAF,CDK9,DYRK1B,ERBB2,GRK2,MAP2K6,MAPK7,PRKDC,SIK2,STK33,TTK | 14 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 4.477 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 5.433 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 4.980 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.601 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 0 | Moderate | 0.65 | |
| pppb | Pig plasma protein binding (% unbound) | 2.090 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 9.141 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 77.130 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 0.790 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 946.237 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| ATC | M04AC02 | MUSCULO-SKELETAL SYSTEM ANTIGOUT PREPARATIONS ANTIGOUT PREPARATIONS Preparations with no effect on uric acid metabolism |
| MeSH PA | D000777 | Anesthetics |
| MeSH PA | D000779 | Anesthetics, Local |
| MeSH PA | D002492 | Central Nervous System Depressants |
| MeSH PA | D018689 | Sensory System Agents |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Gout | indication | 90560007 | DOID:13189 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.35 | acidic |
| pKa2 | 4.7 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Enzyme | Kd | 3.90 | CHEMBL |
| ID | Source |
|---|---|
| D07280 | KEGG_DRUG |
| C0008793 | UMLSCUI |
| CHEBI:114195 | CHEBI |
| CHEMBL348000 | ChEMBL_ID |
| DB13551 | DRUGBANK_ID |
| C084834 | MESH_SUPPLEMENTAL_RECORD_UI |
| 8593 | PUBCHEM_CID |
| 1332 | INN_ID |
| 39Y533Z02M | UNII |
| 61709008 | SNOMEDCT_US |
| D003992 | MESH_DESCRIPTOR_UI |
| 39Y533Z02M | INXIGHT DRUGS |
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