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Compound Detail

CHEMBL5952217

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Cc1cc(CN2CCCC[C@H]2C(=O)O)ccc1OCc1cccc(-c2ccccc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5952217
Phase Preclinical
Structure Type MOL
InChI Key DIEFHARFEOYRCE-SANMLTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.99
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO3
MW 429.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.70

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