Compound Detail
CHEMBL538564
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 | CHEMBL538564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTRAKZQKGFRFDN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189367 |
| Active Moiety | CHEMBL1189367 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
-0.41
ALogP
6
HBA
4
HBD
109.0
PSA (Ų)
0.16
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 1.7 | nM | 8.77 | Inhibitory activity against catalytic domain of human carbonic anhydrase XII | 16039853 |
| Carbonic anhydrase 2 | Ki | = | 9.0 | nM | 8.05 | Inhibitory activity against human carbonic anhydrase II | 16039853 |
| Carbonic anhydrase 1 | Ki | = | 54.0 | nM | 7.27 | Inhibitory activity against human carbonic anhydrase I | 16039853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Oryctolagus cuniculus | 4 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 1 | 1 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 2 | 1 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine