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Compound Detail

CHEMBL5440260

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CC(=O)COc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1C#N)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440260
Phase Preclinical
Structure Type MOL
InChI Key HVJXRJWGYGBDNF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.99
ALogP
5
HBA
0
HBD
87.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16N2O4
MW 396.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 6.6 6.6 249.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 249.4 nM 6.6 Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown orig... 36579489

Literature References

PubMed DOI Target Context # Activities
36579489 10.1021/acs.jmedchem.2c01801 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine