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Compound Detail

CHEMBL4083996

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C=C(/C=C/c1ccc(OC)c(N)c1)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083996
Phase Preclinical
Structure Type MOL
InChI Key PXOQVEQCRBTNIC-VOTSOKGWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.03
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.61
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 C20H23NO4
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.38

Activity Summary

IC50 5 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.86 6.86 137.0 1
HeLa
CHEMBL399
 IC50 6.63 6.63 234.0 1
PC-3
CHEMBL390
 IC50 6.25 6.25 560.0 1
A2780
CHEMBL614004
 IC50 6.24 6.24 582.0 1
MCF7
CHEMBL387
 IC50 6.11 6.11 786.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 137.0 nM 6.86 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28404525
HeLa IC50 = 234.0 nM 6.63 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28404525
PC-3 IC50 = 560.0 nM 6.25 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28404525
A2780 IC50 = 582.0 nM 6.24 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 28404525
MCF7 IC50 = 786.0 nM 6.11 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28404525

Literature References

PubMed DOI Target Context # Activities
28404525 10.1016/j.bmc.2017.03.066 A549 1
28404525 10.1016/j.bmc.2017.03.066 HeLa 1
28404525 10.1016/j.bmc.2017.03.066 PC-3 1
28404525 10.1016/j.bmc.2017.03.066 MCF7 1
28404525 10.1016/j.bmc.2017.03.066 A2780 1

Data from ChEMBL 36 via Core Engine