Compound Detail
CHEMBL4565694
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Basic Information
| ChEMBL ID | CHEMBL4565694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWGAFMXXXBOMJE-WKAHHKJFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
317.3
MW (Da)
-1.29
ALogP
7
HBA
4
HBD
133.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.78 | 5.78 | 1680.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.2 | 5.2 | 6250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1680.0 | nM | 5.78 | Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing ... | 27423482 |
| Carbonic anhydrase 1 | Ki | = | 6250.0 | nM | 5.2 | Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing ... | 27423482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 9 | 1 |
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 2 | 1 |
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 1 | 1 |
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine