Compound Detail
CHEMBL316388
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C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL316388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWFSHKKFDSWNLZ-BWACUDIHSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
1.93
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.8
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096663 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 7.78 | 7.78 | 16.5 | 1 |
| Pyruvate dehydrogenase kinase CHEMBL2096665 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 16.0 | nM | 7.8 | Inhibition of PDK (unknown origin) | 37688544 |
| Pyruvate dehydrogenase kinase | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor... | 10649979 |
| Pyruvate dehydrogenase kinase | IC50 | = | 16.5 | nM | 7.78 | In vitro inhibitory activity against Pyruvate dehydrogenase kinase by primary en... | 10425084 |
| Homo sapiens | EC50 | = | 57.0 | nM | 7.24 | Effective concentration required to increase the oxidation of lactate in cellula... | 10649979 |
| Pyruvate dehydrogenase kinase | EC50 | = | 57.0 | nM | 7.24 | In vivo inhibion of pyruvate dehydrogenase kinase, increased oxidation of lactat... | 10425084 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | IC50 | = | 66.0 | nM | 7.18 | Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation o... | 28199108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425084 | 10.1021/jm9902584 | Pyruvate dehydrogenase kinase | 5 |
| 10649979 | 10.1021/jm990358+ | Rattus norvegicus | 3 |
| 10649979 | 10.1021/jm990358+ | Pyruvate dehydrogenase kinase | 1 |
| 10649979 | 10.1021/jm990358+ | Homo sapiens | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28199108 | 10.1021/acs.jmedchem.6b01478 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 37688544 | 10.1021/acs.jmedchem.3c01197 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine