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Compound Detail

CHEMBL4242113

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O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4242113
Phase Preclinical
Structure Type MOL
InChI Key IOKAMSXTFRIWKZ-IAGONARPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

496.2
MW (Da)
7.00
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16Br2O2
MW 496.20
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.04 5.04 9200.0 1
WRL68
CHEMBL612587
 IC50 4.14 4.14 72200.0 1
A549
CHEMBL392
 IC50 4.07 4.07 85200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9200.0 nM 5.04 Cytotoxicity against human MCF7 cells preincubated for 4 hrs followed by incubat... 29605808
WRL68 IC50 = 72200.0 nM 4.14 Cytotoxicity against human WRL68 cells preincubated for 4 hrs followed by incuba... 29605808
A549 IC50 = 85200.0 nM 4.07 Cytotoxicity against human A549 cells preincubated for 4 hrs followed by incubat... 29605808

Literature References

PubMed DOI Target Context # Activities
29605808 10.1016/j.ejmech.2018.03.063 DLD-1 1
29605808 10.1016/j.ejmech.2018.03.063 MCF7 1
29605808 10.1016/j.ejmech.2018.03.063 WRL68 1
29605808 10.1016/j.ejmech.2018.03.063 A-431 1
29605808 10.1016/j.ejmech.2018.03.063 A549 1

Data from ChEMBL 36 via Core Engine