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Compound Detail

CHEMBL450771

CORDOIN
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CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450771
Name CORDOIN
Phase Preclinical
Structure Type MOL
InChI Key DGUGLZYULGVSIZ-DHZHZOJOSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.63
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.48
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 C20H20O3
MW 308.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.70

Activity Summary

IC50 9 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.73 4.73 18620.9 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.41 4.345 39000.0 2
A549
CHEMBL392
 IC50 4.27 4.27 54000.0 1
LoVo
CHEMBL614721
 IC50 4.24 4.24 58000.0 1
PC-3
CHEMBL390
 IC50 4.15 4.15 71000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 18760.0 nM 4.73 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] B IC50 = 18620.87 nM 4.73 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
NON-PROTEIN TARGET IC50 = 39000.0 nM 4.41 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 53000.0 nM 4.28 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954
A549 IC50 = 54000.0 nM 4.27 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954
LoVo IC50 = 58000.0 nM 4.24 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 21696954
PC-3 IC50 = 71000.0 nM 4.15 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 21696954
SK-MEL-28 IC50 = 81000.0 nM 4.09 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 21696954

Literature References

PubMed DOI Target Context # Activities
19679472 10.1016/j.bmcl.2009.07.110 Mus musculus 5
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] B 4
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
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
18951808 10.1016/j.bmc.2008.09.064 Bacillus cereus 2
29758517 10.1016/j.ejmech.2018.04.057 Unchecked 2
24169316 10.1016/j.bmc.2013.10.004 Amine oxidase [flavin-containing] B 2
22055718 10.1016/j.bmc.2011.08.004 NON-PROTEIN TARGET 2
29758517 10.1016/j.ejmech.2018.04.057 THP-1 1
29758517 10.1016/j.ejmech.2018.04.057 Leishmania donovani 1
29758517 10.1016/j.ejmech.2018.04.057 Vero 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 A549 1
19378991 10.1021/jm801590u Unchecked 1
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine