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Compound Detail

CHEMBL515320

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COc1ccc2c(-c3cc(Br)c(OC)c(OC)c3)c(C#N)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515320
Phase Preclinical
Structure Type MOL
InChI Key HIUGBDQVCDGUIB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.2
MW (Da)
4.12
ALogP
6
HBA
0
HBD
81.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14BrNO5
MW 416.23
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.04

Activity Summary

EC50 3 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 7.58 7.58 26.0 1
HCT-116
CHEMBL394
 EC50 7.39 7.39 41.0 1
T47D
CHEMBL614361
 EC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 26.0 nM 7.58 Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by... 18805007
HCT-116 EC50 = 41.0 nM 7.39 Induction of apoptosis in human HCT 116 cells assessed as caspase 3 activation b... 18805007
T47D EC50 = 42.0 nM 7.38 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 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