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Compound Detail

CHEMBL440409

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COC(=O)c1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440409
Phase Preclinical
Structure Type MOL
InChI Key HEWISZBNOBHVPU-SNAWJCMRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.66
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O4
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.48 4.48 33400.0 1
Caco-2
CHEMBL614058
 IC50 4.37 4.37 42640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 33400.0 nM 4.48 Cytotoxicity against human HT-29 cells after 3 days by [3H]thymidine incorporati... 20627379
Caco-2 IC50 = 42640.0 nM 4.37 Cytotoxicity against human Caco-2 cells after 3 days by [3H]thymidine incorporat... 20627379

Literature References

PubMed DOI Target Context # Activities
20627379 10.1016/j.ejmech.2010.05.019 HT-29 3
18272370 10.1016/j.bmc.2008.01.051 Peroxisome proliferator-activated receptor alpha 1
20627379 10.1016/j.ejmech.2010.05.019 Caco-2 1
20627379 10.1016/j.ejmech.2010.05.019 Mus musculus 1
20627379 10.1016/j.ejmech.2010.05.019 Serum 1

Data from ChEMBL 36 via Core Engine