Compound Detail
CHEMBL3309375
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Basic Information
| ChEMBL ID | CHEMBL3309375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEXXCMBIKAKLES-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
-0.61
ALogP
7
HBA
2
HBD
151.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.55 | 7.55 | 28.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.3 | 7.3 | 49.8 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.47 | 6.47 | 337.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 28.4 | nM | 7.55 | Inhibition of human CA12 by CO2 hydration activity based stopped flow assay | 25022971 |
| Carbonic anhydrase 9 | Ki | = | 49.8 | nM | 7.3 | Inhibition of human CA9 by CO2 hydration activity based stopped flow assay | 25022971 |
| Carbonic anhydrase 2 | Ki | = | 146.0 | nM | 6.84 | Inhibition of human CA2 by CO2 hydration activity based stopped flow assay | 25022971 |
| Carbonic anhydrase 1 | Ki | = | 337.0 | nM | 6.47 | Inhibition of human CA1 by CO2 hydration activity based stopped flow assay | 25022971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25022971 | 10.1016/j.bmc.2014.06.016 | Carbonic anhydrase 1 | 1 |
| 25022971 | 10.1016/j.bmc.2014.06.016 | Carbonic anhydrase 2 | 1 |
| 25022971 | 10.1016/j.bmc.2014.06.016 | Carbonic anhydrase 9 | 1 |
| 25022971 | 10.1016/j.bmc.2014.06.016 | Carbonic anhydrase 12 | 1 |
| 25022971 | 10.1016/j.bmc.2014.06.016 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine