Compound Detail
CHEMBL73579
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CC(C)[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL73579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTSWOFZNQCTZAT-CVHDTDHSSA-M |
| Parent Compound | CHEMBL1205271 |
| Active Moiety | CHEMBL1205271 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
424.8
MW (Da)
2.77
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of porcine pyruvate dehydrogenase kinase (PDHK)in a primary enzymatic... | 10841803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841803 | 10.1021/jm0000923 | Pyruvate dehydrogenase kinase | 2 |
Data from ChEMBL 36 via Core Engine