Compound Detail
CHEMBL3309366
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Basic Information
| ChEMBL ID | CHEMBL3309366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQSKEVVELMHEFV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
286.2
MW (Da)
-0.47
ALogP
7
HBA
1
HBD
156.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.26 | 7.26 | 54.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.08 | 7.08 | 82.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.32 | 6.32 | 479.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.23 | 6.23 | 591.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 54.5 | nM | 7.26 | Inhibition of human CA9 by CO2 hydration activity based stopped flow assay | 25022971 |
| Carbonic anhydrase 12 | Ki | = | 82.3 | nM | 7.08 | Inhibition of human CA12 by CO2 hydration activity based stopped flow assay | 25022971 |
| Carbonic anhydrase 2 | Ki | = | 479.0 | nM | 6.32 | Inhibition of human CA2 by CO2 hydration activity based stopped flow assay | 25022971 |
| Carbonic anhydrase 1 | Ki | = | 591.0 | nM | 6.23 | 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 |
Data from ChEMBL 36 via Core Engine