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Compound Detail

CHEMBL5845090

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Cc1cc(CNCC2CC(=O)N2)ccc1OCc1cccc(-c2ccccc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5845090
Phase Preclinical
Structure Type MOL
InChI Key OBGIWFZKATUROZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.53
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O2
MW 400.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.33

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