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Compound Detail

CHEMBL1836543

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

Basic Information

ChEMBL ID CHEMBL1836543
Phase Preclinical
Structure Type MOL
InChI Key YPXUNFUGDAWNSV-HULFFUFUSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.44
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.42
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 C20H21NO5
MW 355.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.20

Activity Summary

IC50 5 meas. best 10.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-SH
CHEMBL614924
 IC50 10.9 10.9 0.0 1
A549
CHEMBL392
 IC50 10.72 10.72 0.0 1
MCF7
CHEMBL387
 IC50 10.37 10.37 0.0 1
Unchecked
CHEMBL612545
 IC50 5.37 5.37 4270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-SH IC50 = 0.0125 nM 10.9 Antiproliferative activity against human SK-N-SH cells assessed as cell viabilit... 21851083
A549 IC50 = 0.019 nM 10.72 Antiproliferative activity against human A549 cells assessed as cell viability a... 21851083
MCF7 IC50 = 0.0425 nM 10.37 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 21851083
Unchecked IC50 = 4270.0 nM 5.37 Inhibition of bovine tubulin assembly after 1 hr by fluorescence assay 21851083

Literature References

PubMed DOI Target Context # Activities
21851083 10.1021/jm200639r HeLa 8
21851083 10.1021/jm200639r Unchecked 2
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