Compound Detail
CHEMBL182634
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Basic Information
| ChEMBL ID | CHEMBL182634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEVFZHVZMHZPRV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
-1.54
ALogP
8
HBA
2
HBD
127.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.95 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.9 | nM | 9.05 | Inhibitory potency against human cloned Carbonic anhydrase II expressed in Esche... | 15603956 |
| Carbonic anhydrase 1 | Ki | = | 14.0 | nM | 7.85 | Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escher... | 15603956 |
| Carbonic anhydrase 9 | Ki | = | 22.0 | nM | 7.66 | Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expre... | 15603956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Enterococcus faecium | 11 |
| 37077393 | 10.1021/acsmedchemlett.3c00032 | Enterococcus faecium | 11 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | ADMET | 4 |
| 37077393 | 10.1021/acsmedchemlett.3c00032 | No relevant target | 3 |
| 15603956 | 10.1016/j.bmcl.2004.10.070 | Carbonic anhydrase 2 | 2 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Enterococcus faecalis | 2 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Caco-2 | 2 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Unchecked | 2 |
| 15603956 | 10.1016/j.bmcl.2004.10.070 | Carbonic anhydrase 1 | 1 |
| 15603956 | 10.1016/j.bmcl.2004.10.070 | Carbonic anhydrase 9 | 1 |
| 19303173 | 10.1016/j.ejmech.2009.02.016 | Carbonic anhydrase 2 | 1 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine