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Compound Detail

CHEMBL1836551

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COc1cc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836551
Phase Preclinical
Structure Type MOL
InChI Key SOVUCVDHPJIGQX-BLHCBFLLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.15
ALogP
7
HBA
0
HBD
89.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO7
MW 401.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.30

Activity Summary

IC50 4 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 11.0 11.0 0.0 1
A549
CHEMBL392
 IC50 10.82 10.82 0.0 1
MCF7
CHEMBL387
 IC50 10.72 10.72 0.0 1
SK-N-SH
CHEMBL614924
 IC50 10.44 10.44 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.01 nM 11.0 Antiproliferative activity against human HeLa cells assessed as cell viability a... 21851083
A549 IC50 = 0.015 nM 10.82 Antiproliferative activity against human A549 cells assessed as cell viability a... 21851083
MCF7 IC50 = 0.0192 nM 10.72 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 21851083
SK-N-SH IC50 = 0.0362 nM 10.44 Antiproliferative activity against human SK-N-SH cells assessed as cell viabilit... 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