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Compound Detail

CHEMBL489719

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COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489719
Phase Preclinical
Structure Type MOL
InChI Key RESSHTKZHPRDTR-NYYWCZLTSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.7
MW (Da)
4.24
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClO2
MW 272.73
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.41

Activity Summary

IC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.27 5.77 54.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 54.0 nM 7.27 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Amine oxidase [flavin-containing] B IC50 = 53703.18 nM 4.27 Inhibition of MAO-B (unknown origin) 24169316
Plasmodium falciparum IC50 = 88000.0 nM 4.06 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 20863599

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-9969-1 Mus musculus 6
- 10.1007/s00044-011-9602-8 Plutella xylostella 3
24169316 10.1016/j.bmc.2013.10.004 Amine oxidase [flavin-containing] B 2
19683930 10.1016/j.bmc.2009.02.052 Giardia intestinalis 2
20863599 10.1016/j.ejmech.2010.08.049 Plasmodium falciparum 2
- 10.1007/s00044-012-9969-1 Rattus norvegicus 1
31000155 10.1016/j.bmcl.2019.04.020 Unchecked 1
23229055 10.1016/j.ejmech.2012.10.038 Staphylococcus aureus 1
23229055 10.1016/j.ejmech.2012.10.038 Pseudomonas aeruginosa 1
23229055 10.1016/j.ejmech.2012.10.038 Radical scavenging activity 1
23229055 10.1016/j.ejmech.2012.10.038 Athelia rolfsii 1
23229055 10.1016/j.ejmech.2012.10.038 Rhizoctonia solani 1
23229055 10.1016/j.ejmech.2012.10.038 Dickeya chrysanthemi 1
23229055 10.1016/j.ejmech.2012.10.038 Xanthomonas oryzae 1
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] B 1
19683930 10.1016/j.bmc.2009.02.052 Pseudomonas aeruginosa 1
19683930 10.1016/j.bmc.2009.02.052 Staphylococcus aureus 1
19683930 10.1016/j.bmc.2009.02.052 Enterococcus faecalis 1
19683930 10.1016/j.bmc.2009.02.052 Escherichia coli 1
19378991 10.1021/jm801590u Unchecked 1

Data from ChEMBL 36 via Core Engine