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Compound Detail

CHEMBL2017901

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COc1ccccc1/C=C1\C(=O)c2cc(OC)c(OC)c(OC)c2C1c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017901
Phase Preclinical
Structure Type MOL
InChI Key LQXFMYPKEDKTMU-PDGQHHTCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.16
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30O8
MW 506.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.19

Activity Summary

IC50 2 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 4.53 4.53 29300.0 1
A549
CHEMBL392
 IC50 4.2 4.2 62600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 29300.0 nM 4.53 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 22472045
A549 IC50 = 62600.0 nM 4.2 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 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
22472045 10.1016/j.bmc.2012.02.057 THP-1 1

Data from ChEMBL 36 via Core Engine