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Compound Detail

CHEMBL6056493

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COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN[C@H](CO)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6056493
Phase Preclinical
Structure Type MOL
InChI Key BBYOBMYDDHSXDT-GDLZYMKVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
6.08
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33NO4
MW 483.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.32

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