Compound Detail
CHEMBL179897
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Basic Information
| ChEMBL ID | CHEMBL179897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXZSQERBAIEVJJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
-1.63
ALogP
8
HBA
2
HBD
121.5
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 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.6 | nM | 8.8 | Inhibitory potency against human cloned Carbonic anhydrase II expressed in Esche... | 15603956 |
| Carbonic anhydrase 1 | Ki | = | 9.6 | nM | 8.02 | Inhibitory potency against human cloned Carbonic anhydrase I expressed in Escher... | 15603956 |
| Carbonic anhydrase 9 | Ki | = | 31.0 | nM | 7.51 | Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expre... | 15603956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603956 | 10.1016/j.bmcl.2004.10.070 | Carbonic anhydrase 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 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine