Compound Detail
CHEMBL1393422
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Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
Basic Information
| ChEMBL ID | CHEMBL1393422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUDPTGPSBJVHCN-DZQJYWQESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
-0.72
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.03 | 7.03 | 93.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration a... | 22077347 |
| Carbonic anhydrase 9 | Ki | = | 93.0 | nM | 7.03 | Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration as... | 22077347 |
| Carbonic anhydrase 1 | Ki | = | 590.0 | nM | 6.23 | Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hy... | 22077347 |
| Carbonic anhydrase 2 | Ki | = | 77000.0 | nM | 4.11 | Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hy... | 22077347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 1 | 1 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 2 | 1 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 9 | 1 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine