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Compound Detail

CHEMBL3719035

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CCc1nccnc1-c1ccc2c(c1)CCC(c1cccnc1)N2C(=O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3719035
Phase Preclinical
Structure Type MOL
InChI Key WSTDGQPPQBLXGN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.85
ALogP
6
HBA
2
HBD
99.4
PSA (Ų)
0.46
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 C27H24N4O3
MW 452.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 10.0 nM 8.0 Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603... -

Data from ChEMBL 36 via Core Engine