Compound Detail
CHEMBL369271
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Basic Information
| ChEMBL ID | CHEMBL369271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSYQJNPRQUFCGL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
191.6
MW (Da)
0.99
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | Ki | 7.8 | 6.86 | 15.8 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.63 | 5.63 | 2344.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 15.85 | nM | 7.8 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Carbonic anhydrase 2 | Ki | = | 1202.26 | nM | 5.92 | Binding affinity to bovine carbonic anhydrase 2 | 21130650 |
| Unchecked | Ki | = | 2344.23 | nM | 5.63 | Inhibitory activity against carbonic anhydrase | 15482943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27887842 | 10.1016/j.bmcl.2016.11.035 | NON-PROTEIN TARGET | 3 |
| 27887842 | 10.1016/j.bmcl.2016.11.035 | Mus musculus | 3 |
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 2709382 | 10.1021/jm00125a005 | Unchecked | 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 | No relevant target | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | ADMET | 1 |
| 15482943 | 10.1016/j.bmcl.2004.08.051 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine