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Compound Detail

CHEMBL5426582

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N#Cc1cccc(COc2ccc3c(c2)C(=O)N(c2cccc(-c4ccccc4)c2C#N)C3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426582
Phase Preclinical
Structure Type MOL
InChI Key WUXUSHHCXZXPPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
5.48
ALogP
5
HBA
0
HBD
94.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H17N3O3
MW 455.47
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 6.4

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 6.4 6.4 395.0 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 = 395.0 nM 6.4 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