Compound Detail
CHEMBL2402698
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Basic Information
| ChEMBL ID | CHEMBL2402698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCEYJZUAYRXKOS-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
3.13
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas.
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.52 | 7.52 | 30.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 30.1 | nM | 7.52 | Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407972 | 10.1016/j.ejmech.2018.01.033 | HT-29 | 4 |
| - | 10.1007/s00044-010-9326-1 | Staphylococcus aureus | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | HeLa | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | A549 | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | DU-145 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 9 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 2 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 1 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine