Compound Detail
CHEMBL1441570
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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 | CHEMBL1441570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUDPTGPSBJVHCN-YMILTQATSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
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 3 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 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 | = | 54.0 | nM | 7.27 | Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration a... | 22077347 |
| Carbonic anhydrase 9 | Ki | = | 370.0 | nM | 6.43 | Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration as... | 22077347 |
| Carbonic anhydrase 1 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human full-length cytosolic CA1 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 |
| 24249037 | 10.1007/s11095-013-1232-z | No relevant target | 1 |
| 27025345 | 10.1016/j.bmcl.2016.03.065 | Liver | 1 |
Data from ChEMBL 36 via Core Engine