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Compound Detail

CHEMBL1836544

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COc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccc3ccccc3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836544
Phase Preclinical
Structure Type MOL
InChI Key IEZDJNHSHDNDIW-GNDASISDSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
5.28
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO5
MW 391.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.26

Activity Summary

IC50 4 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-SH
CHEMBL614924
 IC50 10.92 10.92 0.0 1
MCF7
CHEMBL387
 IC50 10.78 10.78 0.0 1
A549
CHEMBL392
 IC50 10.23 10.23 0.1 1
HeLa
CHEMBL399
 IC50 9.72 9.72 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-SH IC50 = 0.012 nM 10.92 Antiproliferative activity against human SK-N-SH cells assessed as cell viabilit... 21851083
MCF7 IC50 = 0.0167 nM 10.78 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 21851083
A549 IC50 = 0.0595 nM 10.23 Antiproliferative activity against human A549 cells assessed as cell viability a... 21851083
HeLa IC50 = 0.1893 nM 9.72 Antiproliferative activity against human HeLa 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