Compound Detail
CHEMBL461600
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Basic Information
| ChEMBL ID | CHEMBL461600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVBIHRGXDKNPKO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
0.29
ALogP
5
HBA
2
HBD
126.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.37 | 5.37 | 4230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 290.0 | nM | 6.54 | Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 2 | Ki | = | 660.0 | nM | 6.18 | Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 1 | Ki | = | 4230.0 | nM | 5.37 | Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay | 19097911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19097911 | 10.1016/j.bmc.2008.11.071 | Unchecked | 2 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 1 | 1 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 2 | 1 |
| 19097911 | 10.1016/j.bmc.2008.11.071 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine