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Compound Detail

CHEMBL5828496

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COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC(O)CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5828496
Phase Preclinical
Structure Type MOL
InChI Key TWZSQHIJRXGXTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
4.27
ALogP
6
HBA
2
HBD
63.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O4
MW 464.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.56

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