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| Stem definition | Drug id | CAS RN |
|---|---|---|
| quinoline derivatives | 186 | 86-42-0 |
| Dose | Unit | Route |
|---|---|---|
| 0.50 | g | O |
| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 75 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 17.40 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 217 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 2.10 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.02 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ABL2,ACVR1B,ACVR2A,ACVR2B,ACVRL1,AKT2,AKT3,ALK,AURKA,AURKB,AURKC,AXL,BLK,BMX,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK19,CDK4,CDK5,CDK9,CHEK1,CSF1R,CSK,DDR1,DYRK1B,EGFR,EIF2AK3,EPHA2,EPHB1,EPHB4,ERBB2,ERBB4,FGFR1,FLT1,FLT3,FLT4,FYN,GAK,GRK2,GSK3B,IKBKB,INSR,IRAK1,ITK,JAK1,JAK2,JAK3,KDR,KIT,LCK,LYN,MAP2K1,MAP2K6,MAP3K1,MAP3K10,MAP3K11,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAP4K2,MAP4K3,MAP4K5,MAPK10,MAPK12,MAPK14,MAPK7,MAPK9,MAPKAPK2,MARK4,MELK,MET,MINK1,MTOR,NTRK1,NTRK2,PAK4,PDGFRB,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKCD,PRKDC,PTK6,SGK1,SIK2,SIK3,SRC,STK10,STK33,SYK,TEK,TGFBR1,TNIK,TTK,TYRO3,ULK1,ULK2,YES1,ZAP70 | 108 | |||
| kinase-selectivity-class | ACVR2B,AXL | 2 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 6.209 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 1 | High | 1 | |
| rat-kpuu-brain | Rat brain Kpuu | 0.140 | % | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA | PARKE DAVIS |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | P01BA06 | ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS ANTIPROTOZOALS ANTIMALARIALS Aminoquinolines |
| ATC | P01BF03 | ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS ANTIPROTOZOALS ANTIMALARIALS Artemisinin and derivatives, combinations |
| CHEBI has role | CHEBI:22587 | antiviral agent |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:38068 | antimalarial |
| CHEBI has role | CHEBI:50266 | prodrug |
| CHEBI has role | CHEBI:88188 | drug allergen |
| CHEBI has role | CHEBI:110725 | EC 2.1.1.8 (histamine <em>N</em>-methyltransferase) inhibitor |
| CHEBI has role | CHEBI:149553 | anticoronaviral agent |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000962 | Antimalarials |
| MeSH PA | D000977 | Antiparasitic Agents |
| MeSH PA | D000981 | Antiprotozoal Agents |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 5.85 | acidic |
| pKa2 | 12.0 | Basic |
| pKa3 | 6.97 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily H member 2 | Ion channel | IC50 | 5.62 | CHEMBL | |||||
| Histamine N-methyltransferase | Enzyme | Ki | 7.72 | CHEMBL | |||||
| Heparanase | Enzyme | Kd | 4.28 | CHEMBL | |||||
| Amyloid beta A4 protein | Membrane other | IC50 | 5.40 | CHEMBL | |||||
| Nuclear receptor subfamily 4 group A member 2 | Nuclear other | EC50 | 4.44 | CHEMBL |
| ID | Source |
|---|---|
| 4019610 | VUID |
| N0000147704 | NUI |
| D02466 | KEGG_DRUG |
| 314495 | RXNORM |
| C0002641 | UMLSCUI |
| CHEBI:2674 | CHEBI |
| CQA | PDB_CHEM_ID |
| CHEMBL682 | ChEMBL_ID |
| DB00613 | DRUGBANK_ID |
| D000655 | MESH_DESCRIPTOR_UI |
| 2165 | PUBCHEM_CID |
| 10018 | IUPHAR_LIGAND_ID |
| 1116 | INN_ID |
| 6398-98-7 | SECONDARY_CAS_RN |
| 220236ED28 | UNII |
| CHEMBL1357648 | ChEMBL_ID |
| 4019272 | VANDF |
| 4019610 | VANDF |
| 002947 | NDDF |
| 004872 | NDDF |
| 387352008 | SNOMEDCT_US |
| 391768005 | SNOMEDCT_US |
| 64115004 | SNOMEDCT_US |
None