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Compound Detail

CHEMBL477395

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COc1cc(-c2c(C#N)c(=O)oc3c2ccc2cnccc23)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477395
Phase Preclinical
Structure Type MOL
InChI Key HQRXECLMXNCCOI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.2
MW (Da)
4.66
ALogP
6
HBA
0
HBD
85.3
PSA (Ų)
0.34
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 C21H13BrN2O4
MW 437.25
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.10

Activity Summary

EC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 5.6 5.6 2500.0 1
T47D
CHEMBL614361
 EC50 5.52 5.52 3000.0 1
HCT-116
CHEMBL394
 EC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 2500.0 nM 5.6 Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by... 18805007
T47D EC50 = 3000.0 nM 5.52 Induction of apoptosis in human T47D cells assessed as caspase 3 activation by H... 18805007
HCT-116 EC50 = 4800.0 nM 5.32 Induction of apoptosis in human HCT 116 cells assessed as caspase 3 activation b... 18805007

Literature References

PubMed DOI Target Context # Activities
18805007 10.1016/j.bmcl.2008.09.011 T47D 1
18805007 10.1016/j.bmcl.2008.09.011 HCT-116 1
18805007 10.1016/j.bmcl.2008.09.011 SNU-398 1

Data from ChEMBL 36 via Core Engine