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Compound Detail

CHEMBL3716865

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O=C(c1ccc(O)cc1O)N1c2ccc(-c3ncnc4cccc(F)c34)cc2CCC1c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716865
Phase Preclinical
Structure Type MOL
InChI Key JBINHQWXUMEKRF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
5.58
ALogP
6
HBA
2
HBD
99.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H21FN4O3
MW 492.51
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.72

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 Inhibition of pyruvate dehydrogenase kinase (unknown origin) assessed as reducti... -

Data from ChEMBL 36 via Core Engine