Compound Detail
CHEMBL174847
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 | CHEMBL174847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJVAYUUWTJKKNC-UHFFFAOYSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
186.2
MW (Da)
0.38
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.09 | 6.8533 | 81.3 | 3 |
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 6.54 | 5.75 | 288.4 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.87 | 4.87 | 13489.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 37.0 | nM | 7.43 | Ki value against human carbonic anhydrase XII (hCA XII) | 15686894 |
| Carbonic anhydrase 2 | Ki | = | 81.28 | nM | 7.09 | Binding affinity to human carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | Ki | = | 141.25 | nM | 6.85 | Inhibition of carbonic anhydrase II (unknown origin) | - |
| Carbonic anhydrase 2 | Ki | = | 240.0 | nM | 6.62 | Ki value against human carbonic anhydrase II (hCA II) | 15686894 |
| Carbonic anhydrase 2 | Ki | = | 288.4 | nM | 6.54 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | Ki | = | 10964.78 | nM | 4.96 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Unchecked | Ki | = | 13489.63 | nM | 4.87 | Inhibitory activity against carbonic anhydrase | 15482943 |
| Carbonic anhydrase 1 | Ki | = | 25000.0 | nM | 4.6 | Ki value against human carbonic anhydrase I (hCA I) | 15686894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 4 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 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 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Carbonic anhydrase 1 | 1 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Carbonic anhydrase 2 | 1 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Carbonic anhydrase 12 | 1 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Unchecked | 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 |
| - | 10.1039/C5MD00566C | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine