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Compound Detail

CHEMBL428240

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3CCN2C)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428240
Phase Preclinical
Structure Type MOL
InChI Key FKWMEXURLQIENT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
3.68
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN3O3
MW 442.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

EC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 9.0 9.0 1.0 1
T47D
CHEMBL614361
 EC50 8.7 8.7 2.0 1
HCT-116
CHEMBL394
 EC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 1.0 nM 9.0 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
T47D EC50 = 2.0 nM 8.7 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 18197614
HCT-116 EC50 = 4.0 nM 8.4 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 18197614

Literature References

PubMed DOI Target Context # Activities
18197614 10.1021/jm7010657 T47D 2
18197614 10.1021/jm7010657 HCT-116 2
18197614 10.1021/jm7010657 SNU-398 2

Data from ChEMBL 36 via Core Engine