Compound Detail
CHEMBL2377776
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Basic Information
| ChEMBL ID | CHEMBL2377776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFYXAVWBBGFCFS-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
-0.08
ALogP
6
HBA
1
HBD
123.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.03
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.58 | 6.58 | 262.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 0.93 | nM | 9.03 | Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay | 25442309 |
| Carbonic anhydrase 9 | Ki | = | 2.9 | nM | 8.54 | Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay | 25442309 |
| Carbonic anhydrase 2 | Ki | = | 8.6 | nM | 8.07 | Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay | 25442309 |
| Carbonic anhydrase 1 | Ki | = | 262.0 | nM | 6.58 | Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay | 25442309 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immun... | 23528298 |
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