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| Stem definition | Drug id | CAS RN |
|---|---|---|
| quaternary ammonium compounds | 3995 | 76144-81-5 |
| Dose | Unit | Route |
|---|---|---|
| 0.75 | g | O |
| Property | Value | Reference |
|---|---|---|
| Vd (Volume of distribution) | 0.70 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 2.80 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 6.20 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT2,AKT3,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK2,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GSK3B,IGF1R,IKBKB,ITK,JAK1,JAK2,JAK3,MAP2K6,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CB,PIK3CG,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 58 | |||
| kinase-selectivity-class | AXL,BRAF,CAMK2D,CDK4 | 4 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
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| Source | Code | Description |
|---|---|---|
| ATC | C01EB22 | CARDIOVASCULAR SYSTEM CARDIAC THERAPY OTHER CARDIAC PREPARATIONS Other cardiac preparations |
| MeSH PA | D000276 | Adjuvants, Immunologic |
| MeSH PA | D002317 | Cardiovascular Agents |
| MeSH PA | D007155 | Immunologic Factors |
| CHEBI has role | CHEBI:35554 | cardiovascular drug |
| CHEBI has role | CHEBI:63726 | neuroprotective agent |
| CHEBI has role | CHEBI:77307 | cardioprotective agent |
| CHEBI has role | CHEBI:131844 | EC 1.14.11.1 (γ-butyrobetaine dioxygenase) inhibitor |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.14 | acidic |
| pKa2 | 9.75 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase | Enzyme | Ki | 4.80 | CHEMBL |
| ID | Source |
|---|---|
| D10504 | KEGG_DRUG |
| CHEBI:131843 | CHEBI |
| CHEMBL2104708 | ChEMBL_ID |
| C050147 | MESH_SUPPLEMENTAL_RECORD_UI |
| DB13723 | DRUGBANK_ID |
| 73H7UDN6EC | UNII |
| C0047115 | UMLSCUI |
| REE | PDB_CHEM_ID |
| 8180 | INN_ID |
| 123868 | PUBCHEM_CID |
| 73H7UDN6EC | INXIGHT DRUGS |
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