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Compound Detail

CHEMBL4091771

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

Basic Information

ChEMBL ID CHEMBL4091771
Phase Preclinical
Structure Type MOL
InChI Key CTUXHJXJVGZLQK-VSPUUYQMSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.81
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO4
MW 369.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.34

Activity Summary

IC50 5 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.61 6.61 248.0 1
PC-3
CHEMBL390
 IC50 6.54 6.54 285.0 1
HeLa
CHEMBL399
 IC50 6.5 6.5 314.0 1
A549
CHEMBL392
 IC50 6.4 6.4 398.0 1
MCF7
CHEMBL387
 IC50 6.31 6.31 486.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 248.0 nM 6.61 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 28404525
PC-3 IC50 = 285.0 nM 6.54 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28404525
HeLa IC50 = 314.0 nM 6.5 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28404525
A549 IC50 = 398.0 nM 6.4 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28404525
MCF7 IC50 = 486.0 nM 6.31 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