Compound Detail
CHEMBL1938471
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Basic Information
| ChEMBL ID | CHEMBL1938471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWIYLOHVJDJZOQ-KAOXEZKKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
-0.08
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 105.0 | nM | 6.98 | Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration a... | 22077347 |
| Carbonic anhydrase 9 | Ki | = | 350.0 | nM | 6.46 | Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration as... | 22077347 |
| Carbonic anhydrase 1 | Ki | = | 3400.0 | nM | 5.47 | 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 |
Data from ChEMBL 36 via Core Engine