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Compound Detail

CHEMBL598461

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COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598461
Phase Preclinical
Structure Type MOL
InChI Key VPOIVFUDDKCPQY-MKICQXMISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.03
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7
MW 414.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.26

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.29 5.29 5090.0 1
PC-3
CHEMBL390
 IC50 5.23 5.23 5930.0 1
PANC-1
CHEMBL614139
 IC50 5.04 5.04 9220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 5090.0 nM 5.29 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 5930.0 nM 5.23 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 9220.0 nM 5.04 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1

Data from ChEMBL 36 via Core Engine