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| Stem definition | Drug id | CAS RN |
|---|---|---|
| beta-adrenoreceptor antagonists | 637 | 94651-09-9 |
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| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 99 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,EIF2AK3,EPHB4,ERBB2,GRK2,ITK,JAK3,MAP2K6,MAPK7,MET,NTRK2,PDK2,PDK4,PRKDC,TEK,TGFBR1 | 25 | |||
| kinase-selectivity-class | CDK4,EIF2AK3 | 2 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 0.789 | High | 0.80 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| rat-kpuu-brain | Rat brain Kpuu | 0.243 | % | High | 0.80 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 9.19 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | GPCR | Ki | 8 | WOMBAT-PK | |||||
| Beta-2 adrenergic receptor | GPCR | Ki | 6.20 | WOMBAT-PK |
| ID | Source |
|---|---|
| D03490 | KEGG_DRUG |
| 63659-12-1 | SECONDARY_CAS_RN |
| C0055713 | UMLSCUI |
| CHEBI:135377 | CHEBI |
| CHEMBL255015 | ChEMBL_ID |
| CHEMBL2110772 | ChEMBL_ID |
| CHEMBL399938 | ChEMBL_ID |
| CHEMBL2105976 | ChEMBL_ID |
| C053708 | MESH_SUPPLEMENTAL_RECORD_UI |
| 146294 | PUBCHEM_CID |
| 552 | IUPHAR_LIGAND_ID |
| 5250 | INN_ID |
| 63686-79-3 | SECONDARY_CAS_RN |
| 1K2ACH4U3R | UNII |
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