Compound Detail
CHEMBL1938473
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Basic Information
| ChEMBL ID | CHEMBL1938473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRXJDVGAMZQYJX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.88
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 4.31 | 4.31 | 48600.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 4.26 | 4.26 | 54500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 59.0 | nM | 7.23 | Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hy... | 22077347 |
| Carbonic anhydrase 1 | Ki | = | 78.0 | nM | 7.11 | Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hy... | 22077347 |
| Carbonic anhydrase 12 | Ki | = | 48600.0 | nM | 4.31 | Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration a... | 22077347 |
| Carbonic anhydrase 9 | Ki | = | 54500.0 | nM | 4.26 | Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration as... | 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