Compound Detail
CHEMBL72106
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@](O)(C(=O)Nc1ccc(C(=O)NCCCCCC(=O)[O-])cc1Cl)C(F)(F)F.[Na+]
Basic Information
| ChEMBL ID | CHEMBL72106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNZVZNQLMQQYLP-PKLMIRHRSA-M |
| Parent Compound | CHEMBL1205266 |
| Active Moiety | CHEMBL1205266 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
424.8
MW (Da)
2.97
ALogP
4
HBA
4
HBD
115.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 180.0 | nM | 6.75 | 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