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Compound Detail

CHEMBL2018043

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COc1cc(C2c3c(cc(OC)c(OC)c3OC)C(=O)C2Cc2ccc(O)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018043
Phase Preclinical
Structure Type MOL
InChI Key CICMDPSIUNYKFD-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
4.63
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30O8
MW 494.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.87

Activity Summary

IC50 4 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.72 4.72 19000.0 1
THP-1
CHEMBL614245
 IC50 4.57 4.57 26700.0 1
MCF7
CHEMBL387
 IC50 4.48 4.48 33400.0 1
HCT-116
CHEMBL394
 IC50 4.01 4.01 97100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 19000.0 nM 4.72 Cytotoxicity against human A549 cells after 48 hrs by SRB assay 22472045
THP-1 IC50 = 26700.0 nM 4.57 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 22472045
MCF7 IC50 = 33400.0 nM 4.48 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 22472045
HCT-116 IC50 = 97100.0 nM 4.01 Cytotoxicity against human HCT116 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