Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4291366

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1/C=C1\CCC/C(=C\c2ccc(OC)c(OC)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291366
Phase Preclinical
Structure Type MOL
InChI Key HUTVRDNYAJBQLV-HQSZAHFGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.93
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.71
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 C23H24O4
MW 364.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

IC50 5 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 5.11 5.11 7800.0 1
MCF7
CHEMBL387
 IC50 5.1 5.1 8000.0 1
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8100.0 1
HT-1080
CHEMBL614580
 IC50 5.09 5.09 8100.0 1
NHDF
CHEMBL614200
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 7800.0 nM 5.11 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 30138803
MCF7 IC50 = 8000.0 nM 5.1 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30138803
Unchecked IC50 = 8100.0 nM 5.09 Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay 30138803
HT-1080 IC50 = 8100.0 nM 5.09 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803
NHDF IC50 = 18100.0 nM 4.74 Cytotoxicity against NHDF 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