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Compound Detail

CHEMBL1836546

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COc1cc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836546
Phase Preclinical
Structure Type MOL
InChI Key PHIHZFNNNOCBEU-XBLVEGMJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
4.16
ALogP
8
HBA
0
HBD
98.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO8
MW 431.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.33

Activity Summary

IC50 3 meas. best 10.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.88 10.88 0.0 1
A549
CHEMBL392
 IC50 10.57 10.57 0.0 1
SK-N-SH
CHEMBL614924
 IC50 10.22 10.22 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.0132 nM 10.88 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 21851083
A549 IC50 = 0.0271 nM 10.57 Antiproliferative activity against human A549 cells assessed as cell viability a... 21851083
SK-N-SH IC50 = 0.0609 nM 10.22 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