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Compound Detail

CHEMBL3717913

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CC1CCc2cc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)ccc2N1C(=O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717913
Phase Preclinical
Structure Type MOL
InChI Key XVLUOKHYAJARDM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
5.66
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24Cl2N2O4
MW 499.39
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 100.0 nM 7.0 Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603... -

Data from ChEMBL 36 via Core Engine