Compound Detail
CHEMBL461791
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL461791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRHCLLDEPJFJNY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
2.65
ALogP
6
HBA
2
HBD
99.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.58 | 6.58 | 265.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 90.0 | nM | 7.05 | Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay | 19097911 |
| Carbonic anhydrase 2 | Ki | = | 265.0 | nM | 6.58 | Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay | 19097911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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