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| Stem definition | Drug id | CAS RN |
|---|---|---|
| quinoline derivatives | 1457 | 83-73-8 |
| Dose | Unit | Route |
|---|---|---|
| 0.20 | g | V |
| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 8 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 4.107 | Moderate | 0.71 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.303 | Moderate | 0.71 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 14.689 | 10^-6 cm/s | Moderate | 0.71 |
| dh-clint | Dog hepatocyte intrinsic clearance | 148.936 | uL/min/10^6 cells | Moderate | 0.71 |
| dppb | Dog plasma protein binding (% unbound) | 0.170 | % | Moderate | 0.71 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 0.240 | % | Moderate | 0.71 |
| herg | hERG pIC50 | 4.702 | pIC50 | Moderate | 0.71 |
| hh-clint | Human hepatocyte intrinsic clearance | 100.462 | uL/min/10^6 cells | Moderate | 0.71 |
| hlm-clint | Human liver microsomal intrinsic clearance | 34.995 | uL/min/mg protein | Moderate | 0.71 |
| hppb | Human plasma protein binding (% unbound) | 0.380 | % | Moderate | 0.71 |
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT2,AKT3,ALK,AURKA,AURKB,AURKC,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK2,CDK4,CDK5,CDK7,CDK9,CHEK1,CLK4,CSF1R,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GSK3A,GSK3B,IKBKB,IRAK1,ITK,JAK1,JAK2,JAK3,KDR,KIT,MAP2K1,MAP2K6,MAP3K1,MAP3K10,MAP3K11,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAP4K3,MAPK1,MAPK10,MAPK12,MAPK7,MAPK8,MAPK9,MAPKAPK2,MARK4,MELK,MET,MTOR,NTRK2,PAK4,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM1,PIM2,PIM3,PLK1,PRKAA1,PRKCD,PRKDC,SGK1,SIK2,SIK3,STK10,STK33,SYK,TEK,TGFBR1,TTK,UHMK1,ULK1,ULK2,ZAP70 | 92 | |||
| kinase-selectivity-class | ACVR2B,AURKA,AXL,BRAF,CAMK2D,CDK4,CDK9,DDR1,DYRK1B,EIF2AK3,GRK2,GSK3B,MAP2K1,MAP2K3,MAP2K6,MAPK1,MAPK12,MAPK7,MARK4,PIK3CB,PRKDC,SIK2,STK33,SYK,TEK,TTK,ULK1 | 27 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.242 | Moderate | 0.71 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 483.059 | Moderate | 0.71 | |
| mppb | Mouse plasma protein binding (% unbound) | 0.370 | Moderate | 0.71 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.072 | Moderate | 0.71 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 0.200 | % | Moderate | 0.71 |
| rh-clint | Rat hepatocyte intrinsic clearance | 338.065 | uL/min/10^6 cells | Moderate | 0.71 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 4.440 | % | Moderate | 0.71 |
| rppb | Rat plasma protein binding (% unbound) | 0.120 | % | Moderate | 0.71 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 1.156 | uM | Moderate | 0.71 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | G01AC01 | GENITO URINARY SYSTEM AND SEX HORMONES GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS Quinoline derivatives |
| MeSH PA | D000563 | Amebicides |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000977 | Antiparasitic Agents |
| MeSH PA | D000981 | Antiprotozoal Agents |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:35820 | antiprotozoal drug |
| CHEBI has role | CHEBI:48218 | antiseptic drug |
| CHEBI has role | CHEBI:171664 | antiamoebic agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Amebic infection | indication | 111910009 | DOID:9181 |
| Atopic dermatitis | off-label use | 24079001 | DOID:3310 |
| Contact dermatitis | off-label use | 40275004 | DOID:2773 |
| Lichen simplex chronicus | off-label use | 53891004 | |
| Pruritus ani | off-label use | 90446007 | |
| Pruritus of genital organs | off-label use | 267802000 | |
| Eruption of skin | off-label use | 271807003 | DOID:0050486 |
| Optic neuritis | contraindication | 66760008 | DOID:1210 |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Telangiectasia disorder | contraindication | 247479008 | |
| Peripheral nerve disease | contraindication | 302226006 | |
| Adrenal cortical hypofunction | contraindication | 386584007 | DOID:10493 |
| Atrophoderma | contraindication | 399979006 | |
| Peripheral vascular disease | contraindication | 400047006 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 7.61 | acidic |
| pKa2 | 2.03 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | GPCR | Ki | 6.28 | DRUG MATRIX | |||||
| Epidermal growth factor receptor | Kinase | IC50 | 5.72 | DRUG MATRIX | |||||
| Tyrosine-protein kinase Lck | Kinase | IC50 | 5.61 | DRUG MATRIX | |||||
| Tyrosine-protein kinase Fyn | Kinase | IC50 | 5.80 | DRUG MATRIX | |||||
| Receptor tyrosine-protein kinase erbB-2 | Kinase | IC50 | 5.07 | DRUG MATRIX | |||||
| Mitogen-activated protein kinase 3 | Kinase | IC50 | 5.28 | DRUG MATRIX | |||||
| Mitogen-activated protein kinase 14 | Kinase | IC50 | 6.44 | DRUG MATRIX | |||||
| Mitogen-activated protein kinase 1 | Kinase | IC50 | 6.53 | DRUG MATRIX | |||||
| Angiotensin-converting enzyme | Enzyme | IC50 | 6.04 | DRUG MATRIX | |||||
| Catechol O-methyltransferase | Enzyme | IC50 | 5.25 | CHEMBL | |||||
| Beta-lactamase NDM-1 | Enzyme | IC50 | 5.60 | CHEMBL |
| ID | Source |
|---|---|
| 4018600 | VUID |
| N0000146916 | NUI |
| D00581 | KEGG_DRUG |
| 4018600 | VANDF |
| C0012341 | UMLSCUI |
| CHEBI:5950 | CHEBI |
| CHEMBL86754 | ChEMBL_ID |
| DB09115 | DRUGBANK_ID |
| 3728 | PUBCHEM_CID |
| 3435 | RXNORM |
| 2439 | MMSL |
| 4903 | MMSL |
| d01105 | MMSL |
| 002952 | NDDF |
| 387355005 | SNOMEDCT_US |
| 64851009 | SNOMEDCT_US |
| D004103 | MESH_DESCRIPTOR_UI |
| 1613 | INN_ID |
| 63W7IE88K8 | UNII |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Vytone | HUMAN PRESCRIPTION DRUG LABEL | 2 | 44118-704 | CREAM | 10 mg | TOPICAL | unapproved drug other | 9 sections |
| HYDROCORTISONE, IODOQUINOL | HUMAN PRESCRIPTION DRUG LABEL | 2 | 52187-532 | CREAM | 10 mg | TOPICAL | unapproved drug other | 11 sections |
| Hydrocortisone Acetate, Iodoquinol | HUMAN PRESCRIPTION DRUG LABEL | 2 | 52187-551 | CREAM | 10 mg | TOPICAL | unapproved drug other | 9 sections |
| Alcortin | HUMAN PRESCRIPTION DRUG LABEL | 2 | 68040-702 | GEL | 1 g | TOPICAL | unapproved drug other | 2 sections |
| Alcortin A | HUMAN PRESCRIPTION DRUG LABEL | 3 | 68040-705 | GEL | 10 mg | TOPICAL | UNAPPROVED OTHER | 17 sections |
| Aloquin | HUMAN PRESCRIPTION DRUG LABEL | 2 | 68040-706 | GEL | 12.50 mg | TOPICAL | Unapproved other | 15 sections |
| IODOQUINOL HYDROCORTISONE ACETATE ALOE POLYSACCHARIDES | HUMAN PRESCRIPTION DRUG LABEL | 3 | 72056-020 | GEL | 10 mg | TOPICAL | UNAPPROVED DRUG OTHER | 17 sections |
| HYDROCORTISONE IODOQUINOL | HUMAN PRESCRIPTION DRUG LABEL | 2 | 72056-040 | CREAM | 10 mg | TOPICAL | Unapproved drug other | 17 sections |
| HYDROCORTISONE 2.5% / IODOQUINOL 1% / KETOCONAZOLE 2% | HUMAN PRESCRIPTION DRUG LABEL | 3 | 72934-2111 | CREAM | 1 g | TOPICAL | unapproved drug other | 4 sections |