Compound Detail
CHEMBL4462727
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CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4462727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMHRNFVHLLHMMA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.53
ALogP
5
HBA
3
HBD
110.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay | 31469962 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | IC50 | = | 1980.0 | nM | 5.7 | Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay | 31469962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31469962 | 10.1021/acs.jmedchem.9b00565 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | 1 |
| 31469962 | 10.1021/acs.jmedchem.9b00565 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine