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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1089 | 452-35-7 |
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| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 55.30 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 65 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| S (Water solubility) | 0.06 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 4 | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AXL,BRAF,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP3K21,MAPK10,MAPK7,MET,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC | 23 | |||
| kinase-selectivity-class | AXL,DYRK1B,GRK2,MAP2K6,PDK4 | 5 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA | PHARMACIA AND UPJOHN |
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None
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| Source | Code | Description |
|---|---|---|
| MeSH PA | D002257 | Carbonic Anhydrase Inhibitors |
| MeSH PA | D004232 | Diuretics |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D045283 | Natriuretic Agents |
| CHEBI has role | CHEBI:23018 | EC 4.2.1.1 (carbonic anhydrase) inhibitor |
| CHEBI has role | CHEBI:35498 | diuretic |
| CHEBI has role | CHEBI:39456 | antiglaucoma drug |
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None
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 8.04 | acidic |
| pKa2 | 2.33 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Enzyme | INHIBITOR | Kd | 7.85 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 3 | Enzyme | INHIBITOR | Ki | 5.30 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 6 | Enzyme | INHIBITOR | Kd | 7.48 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 14 | Enzyme | INHIBITOR | Ki | 8.60 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 4 | Enzyme | INHIBITOR | Ki | 7.03 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 9 | Enzyme | INHIBITOR | Ki | 7.47 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 12 | Enzyme | INHIBITOR | Ki | 7.66 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 5A, mitochondrial | Enzyme | INHIBITOR | Ki | 7.60 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 13 | Enzyme | INHIBITOR | Kd | 7.89 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase V | Enzyme | INHIBITOR | Ki | 8.70 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 5B, mitochondrial | Enzyme | INHIBITOR | Ki | 7.72 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 7 | Enzyme | INHIBITOR | Kd | 9.15 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 2 | Enzyme | INHIBITOR | Ki | 9.31 | CHEMBL | CHEMBL | |||
| Carbonic anhydrase 2 | Enzyme | Ki | 7.06 | CHEMBL | |||||
| Astrosclerin-3 | Enzyme | Ki | 6.41 | CHEMBL | |||||
| Beta-carbonic anhydrase 1 | Enzyme | Ki | 5.99 | CHEMBL | |||||
| Delta carbonic anhydrase | Enzyme | Ki | 7.07 | CHEMBL | |||||
| Carbonic anhydrase 2 | Enzyme | Ki | 7.57 | CHEMBL | |||||
| Carbonic anhydrase 3 | Enzyme | Ki | 5.02 | CHEMBL | |||||
| Carbonic anhydrase, alpha family | Enzyme | Ki | 8.39 | CHEMBL | |||||
| Carbonate dehydratase | Enzyme | Ki | 8.03 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 6.73 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 6.81 | CHEMBL | |||||
| Carbonic anhydrase 13 | Enzyme | Ki | 7.30 | CHEMBL | |||||
| Carbonic anhydrase 4 | Enzyme | Ki | 7.89 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 6.70 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 5.27 | CHEMBL | |||||
| Carbonic anhydrase 15 | Enzyme | Ki | 7.24 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 7.01 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 8.10 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 5.51 | CHEMBL | |||||
| Alpha carbonic anhydrase | Enzyme | Ki | 7.40 | CHEMBL | |||||
| Carbonic anhydrase | Enzyme | Ki | 6.98 | CHEMBL |
| ID | Source |
|---|---|
| C0015052 | UMLSCUI |
| CHEBI:101096 | CHEBI |
| EZL | PDB_CHEM_ID |
| CHEMBL18 | ChEMBL_ID |
| DB00311 | DRUGBANK_ID |
| D005016 | MESH_DESCRIPTOR_UI |
| 3295 | PUBCHEM_CID |
| 6814 | IUPHAR_LIGAND_ID |
| Z52H4811WX | UNII |
| 002290 | NDDF |
| 63203003 | SNOMEDCT_US |
None