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| Stem definition | Drug id | CAS RN |
|---|---|---|
| cholecystokinine antagonists, antiulcer, anxiolytic agents | 834 | 119817-90-2 |
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| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Bocci G, Oprea TI, Benet LZ |
| BA (Bioavailability) | 48 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.18 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 3.70 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.02 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1.20 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.53 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,GRK2,ITK,JAK3,MAP2K6,MAP3K21,MAP3K7,MAPK14,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,SIK2,STK33,SYK,TEK,TGFBR1,ZAP70 | 36 | |||
| kinase-selectivity-class | AXL,BRAF,EIF2AK3,EPHB4,GRK2,PDK4 | 6 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 4.831 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| rat-kpuu-brain | Rat brain Kpuu | 0.056 | % | High | 1 |
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| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:53784 | antispasmodic drug |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.19 | acidic |
| pKa2 | 13.75 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | GPCR | IC50 | 6.89 | WOMBAT-PK |
| ID | Source |
|---|---|
| C0533979 | UMLSCUI |
| CHEBI:135747 | CHEBI |
| CHEMBL550781 | ChEMBL_ID |
| DB04856 | DRUGBANK_ID |
| C103490 | MESH_SUPPLEMENTAL_RECORD_UI |
| 889 | IUPHAR_LIGAND_ID |
| 6782 | INN_ID |
| 69DY40RH9B | UNII |
| 65937 | PUBCHEM_CID |
| 69DY40RH9B | INXIGHT DRUGS |
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