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Compound Detail

CHEMBL4278062

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COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278062
Phase Preclinical
Structure Type MOL
InChI Key APIKSVWPGXQLBO-IJNKXORISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.94
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O5
MW 394.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.81 4.81 15600.0 1
HT-1080
CHEMBL614580
 IC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 15600.0 nM 4.81 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30138803
HT-1080 IC50 = 17100.0 nM 4.77 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803

Literature References

PubMed DOI Target Context # Activities
30138803 10.1016/j.ejmech.2018.08.039 SW-620 2
30138803 10.1016/j.ejmech.2018.08.039 A549 2
30138803 10.1016/j.ejmech.2018.08.039 Unchecked 2
30138803 10.1016/j.ejmech.2018.08.039 HT-1080 2
30138803 10.1016/j.ejmech.2018.08.039 MCF7 2
30138803 10.1016/j.ejmech.2018.08.039 NHDF 1

Data from ChEMBL 36 via Core Engine