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Compound Detail

CHEMBL2018035

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COc1cc(C2/C(=C/c3ccc(OC)c(OC)c3OC)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018035
Phase Preclinical
Structure Type MOL
InChI Key XSISGSYYHNUBDF-PDGQHHTCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

566.6
MW (Da)
5.18
ALogP
10
HBA
0
HBD
100.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34O10
MW 566.60
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.28

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.05 5.05 8880.0 1
HCT-116
CHEMBL394
 IC50 4.1 4.1 79600.0 1
A549
CHEMBL392
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 8880.0 nM 5.05 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 22472045
HCT-116 IC50 = 79600.0 nM 4.1 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 22472045
A549 IC50 = 93000.0 nM 4.03 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