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Compound Detail

CHEMBL4081485

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

Basic Information

ChEMBL ID CHEMBL4081485
Phase Preclinical
Structure Type MOL
InChI Key GYGNSHHICNFMQR-UKTHLTGXSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.54
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.74
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 C21H24O5
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.56

Activity Summary

IC50 6 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.25 7.25 56.0 1
HeLa
CHEMBL399
 IC50 7.22 7.22 60.0 1
PC-3
CHEMBL390
 IC50 7.21 7.21 61.0 1
A2780
CHEMBL614004
 IC50 7.19 7.19 64.0 1
MCF7
CHEMBL387
 IC50 7.05 7.05 89.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 56.0 nM 7.25 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28404525
HeLa IC50 = 60.0 nM 7.22 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28404525
PC-3 IC50 = 61.0 nM 7.21 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28404525
A2780 IC50 = 64.0 nM 7.19 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 28404525
MCF7 IC50 = 89.0 nM 7.05 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28404525
Unchecked IC50 = 1010.0 nM 6.0 Inhibition of porcine brain tubulin polymerization preincubated for 1 min follow... 28404525

Literature References

PubMed DOI Target Context # Activities
28404525 10.1016/j.bmc.2017.03.066 HeLa 21
28404525 10.1016/j.bmc.2017.03.066 A549 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
28404525 10.1016/j.bmc.2017.03.066 Unchecked 1

Data from ChEMBL 36 via Core Engine