Compound Detail
CHEMBL3113922
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Basic Information
| ChEMBL ID | CHEMBL3113922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGAWITYILIMCOO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
361.3
MW (Da)
1.04
ALogP
6
HBA
1
HBD
140.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.31 | 6.31 | 491.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.06 | 6.06 | 873.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 34.0 | nM | 7.47 | Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration... | 24513184 |
| Carbonic anhydrase 12 | Ki | = | 491.0 | nM | 6.31 | Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... | 24513184 |
| Carbonic anhydrase 1 | Ki | = | 490.0 | nM | 6.31 | Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration... | 24513184 |
| Carbonic anhydrase 9 | Ki | = | 873.0 | nM | 6.06 | Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydra... | 24513184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24513184 | 10.1016/j.bmc.2014.01.031 | Unchecked | 2 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 12 | 1 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 9 | 1 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 2 | 1 |
| 24513184 | 10.1016/j.bmc.2014.01.031 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine