Compound Detail
CHEMBL176402
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 | CHEMBL176402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSFQEZBRFPAFEX-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
187.2
MW (Da)
0.34
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 6.99 | 6.145 | 102.3 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.34 | 5.34 | 4570.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 102.33 | nM | 6.99 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Unchecked | Ki | = | 4570.88 | nM | 5.34 | Inhibitory activity against carbonic anhydrase | 15482943 |
| Carbonic anhydrase 2 | Ki | = | 5011.87 | nM | 5.3 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 423173 | 10.1021/jm00187a025 | Unchecked | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 25537270 | 10.1016/j.bmcl.2014.12.006 | Amyloid-beta precursor protein | 2 |
| 2709382 | 10.1021/jm00125a005 | Carbonic anhydrase | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | Unchecked | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | ADMET | 1 |
| 15686889 | 10.1016/j.bmcl.2004.12.057 | No relevant target | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | ADMET | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | Unchecked | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | No relevant target | 1 |
| 321782 | 10.1021/jm00214a001 | Unchecked | 1 |
| 35440138 | 10.1021/acs.jmedchem.2c00368 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine