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Compound Detail

CHEMBL2036333

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COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036333
Phase Preclinical
Structure Type MOL
InChI Key HUQNITJXKPSNMM-JYFOCSDGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.80
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O8
MW 456.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.03

Activity Summary

IC50 3 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.61 5.61 2450.0 1
PANC-1
CHEMBL614139
 IC50 5.57 5.57 2670.0 1
PC-3
CHEMBL390
 IC50 5.56 5.56 2740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2450.0 nM 5.61 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 2670.0 nM 5.57 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 2740.0 nM 5.56 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
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