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Compound Detail

CHEMBL5853066

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Cc1c(COc2ccc(CN[C@@H](C)C(=O)O)cc2Cl)cccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5853066
Phase Preclinical
Structure Type MOL
InChI Key QGXJVELKPSMEGB-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
5.46
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClNO3
MW 409.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death 1 ligand 1
CHEMBL3580522
 IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death 1 ligand 1 IC50 = 53.0 nM 7.28 Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies ... -

Data from ChEMBL 36 via Core Engine