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Compound Detail

CHEMBL1836549

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COc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccc(Br)cc2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836549
Phase Preclinical
Structure Type MOL
InChI Key DDYHBTIBNXDJJR-GOKBKIRCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
4.89
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18BrNO5
MW 420.26
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.20

Activity Summary

IC50 3 meas. best 10.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.84 10.84 0.0 1
SK-N-SH
CHEMBL614924
 IC50 10.78 10.78 0.0 1
A549
CHEMBL392
 IC50 10.39 10.39 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.0146 nM 10.84 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 21851083
SK-N-SH IC50 = 0.0166 nM 10.78 Antiproliferative activity against human SK-N-SH cells assessed as cell viabilit... 21851083
A549 IC50 = 0.041 nM 10.39 Antiproliferative activity against human A549 cells assessed as cell viability a... 21851083

Literature References

PubMed DOI Target Context # Activities
21851083 10.1021/jm200639r Unchecked 1
21851083 10.1021/jm200639r HeLa 1
21851083 10.1021/jm200639r A549 1
21851083 10.1021/jm200639r SK-N-SH 1
21851083 10.1021/jm200639r MCF7 1

Data from ChEMBL 36 via Core Engine