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Compound Detail

CHEMBL460400

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CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460400
Phase Preclinical
Structure Type MOL
InChI Key SFXYAAFUXNWNQF-BJMVGYQFSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.34
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.87

Activity Summary

IC50 4 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.24 4.15 58000.0 2
LoVo
CHEMBL614721
 IC50 4.24 4.24 57000.0 1
A549
CHEMBL392
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 58000.0 nM 4.24 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 21696954
LoVo IC50 = 57000.0 nM 4.24 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 21696954
A549 IC50 = 66000.0 nM 4.18 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 87000.0 nM 4.06 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954

Literature References

PubMed DOI Target Context # Activities
21158427 10.1021/np100547b U-937 17
22472691 10.1016/j.bmcl.2012.03.057 Bile acid receptor 8
21158427 10.1021/np100547b Porphyromonas gingivalis 7
19679472 10.1016/j.bmcl.2009.07.110 Mus musculus 5
21158427 10.1021/np100547b Prevotella intermedia 4
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
21158427 10.1021/np100547b Fusobacterium nucleatum 3
18951808 10.1016/j.bmc.2008.09.064 Bacillus cereus 2
18951808 10.1016/j.bmc.2008.09.064 Escherichia coli 2
18951808 10.1016/j.bmc.2008.09.064 Pseudomonas aeruginosa 2
18951808 10.1016/j.bmc.2008.09.064 Staphylococcus aureus 2
21158427 10.1021/np100547b ADMET 1
21696954 10.1016/j.bmcl.2011.05.089 A549 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1

Data from ChEMBL 36 via Core Engine