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Compound Detail

CHEMBL2018038

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COc1cc(C2/C(=C/c3cccc4c3OCO4)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018038
Phase Preclinical
Structure Type MOL
InChI Key WFRFYNCJOSNVSQ-YVLHZVERSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

520.5
MW (Da)
4.88
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28O9
MW 520.53
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.35

Activity Summary

IC50 3 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.34 4.34 45900.0 1
MCF7
CHEMBL387
 IC50 4.24 4.24 57200.0 1
A549
CHEMBL392
 IC50 4.08 4.08 82200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 45900.0 nM 4.34 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 22472045
MCF7 IC50 = 57200.0 nM 4.24 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 22472045
A549 IC50 = 82200.0 nM 4.08 Cytotoxicity against human A549 cells after 48 hrs by SRB assay 22472045

Literature References

PubMed DOI Target Context # Activities
22472045 10.1016/j.bmc.2012.02.057 THP-1 1
22472045 10.1016/j.bmc.2012.02.057 A549 1
22472045 10.1016/j.bmc.2012.02.057 Unchecked 1
22472045 10.1016/j.bmc.2012.02.057 MCF7 1
22472045 10.1016/j.bmc.2012.02.057 HCT-116 1

Data from ChEMBL 36 via Core Engine