Compound Detail
CHEMBL2377771
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Basic Information
| ChEMBL ID | CHEMBL2377771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISKWQHYKQGPESR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
405.0
MW (Da)
4.80
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.58 | 7.58 | 26.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.55 | 7.55 | 28.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 4.4 | nM | 8.36 | Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay | 25442309 |
| Carbonic anhydrase 12 | Ki | = | 26.1 | nM | 7.58 | Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay | 25442309 |
| Carbonic anhydrase 1 | Ki | = | 28.3 | nM | 7.55 | Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay | 25442309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23528298 | 10.1016/j.bmcl.2013.02.107 | Rattus norvegicus | 1 |
| 23528298 | 10.1016/j.bmcl.2013.02.107 | Unchecked | 1 |
| 23528298 | 10.1016/j.bmcl.2013.02.107 | Prostaglandin G/H synthase 2 | 1 |
| 23528298 | 10.1016/j.bmcl.2013.02.107 | Prostaglandin G/H synthase 1 | 1 |
| 25442309 | 10.1016/j.bmcl.2014.09.076 | Carbonic anhydrase 1 | 1 |
| 25442309 | 10.1016/j.bmcl.2014.09.076 | Carbonic anhydrase 2 | 1 |
| 25442309 | 10.1016/j.bmcl.2014.09.076 | Carbonic anhydrase 9 | 1 |
| 25442309 | 10.1016/j.bmcl.2014.09.076 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine