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Compound Detail

CHEMBL3714905

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COc1cnc(Cl)nc1-c1ccc2c(c1)CCC(c1cccnc1)N2C(=O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3714905
Phase Preclinical
Structure Type MOL
InChI Key JXGCDBJFNMMLNB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.9
MW (Da)
4.95
ALogP
7
HBA
2
HBD
108.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21ClN4O4
MW 488.93
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 1000.0 nM 6.0 Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603... -

Data from ChEMBL 36 via Core Engine