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Compound Detail

CHEMBL3402166

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COc1ccc(/C=C/C(=O)CC(C)=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402166
Phase Preclinical
Structure Type MOL
InChI Key RSBFMAZQKRTXRJ-GQCTYLIASA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.27
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.57
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 C14H16O4
MW 248.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.75

Activity Summary

IC50 11 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.33 5.1367 4700.0 3
HCT-116
CHEMBL394
 IC50 5.33 5.33 4700.0 1
DU-145
CHEMBL613508
 IC50 5.09 5.09 8200.0 1
HEK293
CHEMBL614818
 IC50 5.09 5.03 8200.0 2
MDCK
CHEMBL614068
 IC50 5.0 5.0 9900.0 1
MCF7
CHEMBL387
 IC50 4.97 4.97 10600.0 1
ADMET
CHEMBL612558
 IC50 4.74 4.74 18100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.37 4.37 43100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4700.0 nM 5.33 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
HCT-116 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31326241
DU-145 IC50 = 8200.0 nM 5.09 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 8200.0 nM 5.09 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 8900.0 nM 5.05 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 9900.0 nM 5.0 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 10600.0 nM 4.97 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 10600.0 nM 4.97 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
ADMET IC50 = 18100.0 nM 4.74 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 43100.0 nM 4.37 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364

Literature References

PubMed DOI Target Context # Activities
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 3
25842364 10.1016/j.bmc.2015.03.002 HEK293 3
25842364 10.1016/j.bmc.2015.03.002 DU-145 1
25842364 10.1016/j.bmc.2015.03.002 MCF7 1
25842364 10.1016/j.bmc.2015.03.002 MDA-MB-231 1
25842364 10.1016/j.bmc.2015.03.002 MDCK 1
25842364 10.1016/j.bmc.2015.03.002 ADMET 1
27894872 10.1016/j.bmcl.2016.11.047 Mycobacterium tuberculosis 1
27894872 10.1016/j.bmcl.2016.11.047 Escherichia coli 1
27894872 10.1016/j.bmcl.2016.11.047 Staphylococcus aureus 1
31326241 10.1016/j.bmc.2019.07.008 HCT-116 1

Data from ChEMBL 36 via Core Engine