Compound Detail
CHEMBL444536
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Basic Information
| ChEMBL ID | CHEMBL444536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXGOKBCTMIKJHF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
2.07
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.86 | 8.86 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.38 | nM | 8.86 | Binding affinity to human carbonic anhydrase 2 | 21130650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21130650 | 10.1016/j.bmcl.2010.11.050 | Carbonic anhydrase 2 | 2 |
| 10602702 | 10.1021/jm9910728 | Carbonic anhydrase | 1 |
| 15686888 | 10.1016/j.bmcl.2004.12.056 | Carbonic anhydrase 2 | 1 |
| 15686888 | 10.1016/j.bmcl.2004.12.056 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine