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Compound Detail

CHEMBL374741

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

Basic Information

ChEMBL ID CHEMBL374741
Phase Preclinical
Structure Type MOL
InChI Key KGKFNDADSPFRCJ-NYYWCZLTSA-N
5
Targets
5
Activities
2
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 5.29
Ki 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.62 6.62 240.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 5.29 5.29 5100.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.86 4.86 13900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.54 4.54 28800.0 1
HepG2
CHEMBL395
 IC50 4.01 4.01 97200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 240.0 nM 6.62 Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells asse... 24986657
Entamoeba histolytica IC50 = 5100.0 nM 5.29 Antiamnesic activity against Entamoeba histolytica HM1:IMSS after 72 hrs by micr... 22658085
Amine oxidase [flavin-containing] B Ki = 13900.0 nM 4.86 Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells asse... 24986657
Plasmodium falciparum IC50 = 28800.0 nM 4.54 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 20863599
HepG2 IC50 = 97200.0 nM 4.01 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 22658085

Literature References

PubMed DOI Target Context # Activities
18280009 10.1016/j.ejmech.2007.12.027 Ogataea angusta 17
18280009 10.1016/j.ejmech.2007.12.027 Saccharomyces cerevisiae 13
22658085 10.1016/j.ejmech.2012.03.049 HepG2 5
17007965 10.1016/j.ejmech.2006.08.012 Candida albicans 3
18280009 10.1016/j.ejmech.2007.12.027 Kluyveromyces lactis 3
24986657 10.1016/j.bmcl.2014.06.015 Amine oxidase [flavin-containing] A 3
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
- 10.1007/s00044-011-9602-8 Plutella xylostella 2
20863599 10.1016/j.ejmech.2010.08.049 Plasmodium falciparum 2
32920430 10.1016/j.ejmech.2020.112650 Amine oxidase [flavin-containing] B 1
24986657 10.1016/j.bmcl.2014.06.015 Unchecked 1
24986657 10.1016/j.bmcl.2014.06.015 Amine oxidase [flavin-containing] B 1
22658085 10.1016/j.ejmech.2012.03.049 Entamoeba histolytica 1
22658085 10.1016/j.ejmech.2012.03.049 Unchecked 1
22608392 10.1016/j.bmcl.2012.04.108 3T3-L1 1
19683930 10.1016/j.bmc.2009.02.052 Giardia intestinalis 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

Data from ChEMBL 36 via Core Engine