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Compound Detail

CHEMBL515623

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COc1cc(-c2c(C#N)c(=O)oc3c2ccc2c3ccn2C)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515623
Phase Preclinical
Structure Type MOL
InChI Key OQYGUDGMQDZMFT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
4.60
ALogP
6
HBA
0
HBD
77.4
PSA (Ų)
0.44
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 C21H15BrN2O4
MW 439.27
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.14

Activity Summary

EC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 8.22 8.22 6.0 1
HCT-116
CHEMBL394
 EC50 8.0 8.0 10.0 1
T47D
CHEMBL614361
 EC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 6.0 nM 8.22 Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by... 18805007
HCT-116 EC50 = 10.0 nM 8.0 Induction of apoptosis in human HCT 116 cells assessed as caspase 3 activation b... 18805007
T47D EC50 = 13.0 nM 7.89 Induction of apoptosis in human T47D cells assessed as caspase 3 activation by H... 18805007

Literature References

PubMed DOI Target Context # Activities
18805007 10.1016/j.bmcl.2008.09.011 T47D 2
18805007 10.1016/j.bmcl.2008.09.011 SNU-398 2
18805007 10.1016/j.bmcl.2008.09.011 HCT-116 1
18805007 10.1016/j.bmcl.2008.09.011 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine