Compound Detail
CHEMBL178209
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Basic Information
| ChEMBL ID | CHEMBL178209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZECCNDOASGYNH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
182.2
MW (Da)
0.21
ALogP
3
HBA
1
HBD
84.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 8.15 | 7.17 | 7.1 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.95 | 5.95 | 1122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.079 | nM | 8.15 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | Ki | = | 645.65 | nM | 6.19 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Unchecked | Ki | = | 1122.02 | nM | 5.95 | Inhibitory activity against carbonic anhydrase | 15482943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine