Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL304292

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@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304292
Phase Preclinical
Structure Type MOL
InChI Key CQPMMSAANJNLLH-BDJLRTHQSA-N
3
Targets
4
Activities
2
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
1.54
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3N3O3
MW 369.34
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

EC50 2 meas. best 6.6
IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096663
 IC50 7.1 7.1 79.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 7.1 7.1 79.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 EC50 6.6 6.6 250.0 1
Homo sapiens
CHEMBL372
 EC50 6.6 6.6 250.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 72390.64 ng.hr.mL-1 Rattus norvegicus
AUC 72390.64 ng.hr.mL-1 -
Cmax 23800.0 nM Rattus norvegicus
Cmax 23800.0 nM -
T1/2 3.0 hr Rattus norvegicus
T1/2 3.0 hr -
Tmax 1.25 hr Rattus norvegicus
Tmax 1.25 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 79.0 nM 7.1 In vitro inhibitory activity against Pyruvate dehydrogenase kinase by primary en... 10425084
Pyruvate dehydrogenase kinase IC50 = 79.0 nM 7.1 Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor... 10649979
Pyruvate dehydrogenase kinase EC50 = 250.0 nM 6.6 In vivo inhibion of pyruvate dehydrogenase kinase, increased oxidation of lactat... 10425084
Homo sapiens EC50 = 250.0 nM 6.6 Effective concentration required to increase the oxidation of lactate in cellula... 10649979

Literature References

PubMed DOI Target Context # Activities
10425084 10.1021/jm9902584 Pyruvate dehydrogenase kinase 5
10425084 10.1021/jm9902584 Rattus norvegicus 4
10841803 10.1021/jm0000923 ADMET 4
10649979 10.1021/jm990358+ Rattus norvegicus 3
10649979 10.1021/jm990358+ Pyruvate dehydrogenase kinase 1
10649979 10.1021/jm990358+ Homo sapiens 1

Data from ChEMBL 36 via Core Engine