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Compound Detail

CHEMBL7531

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O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7531
Phase Preclinical
Structure Type MOL
InChI Key OQSNPMDWFJMKLH-XCVCLJGOSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

258.7
MW (Da)
3.94
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClO2
MW 258.70
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.07

Activity Summary

IC50 8 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.51 6.01 31.0 2
Homo sapiens
CHEMBL372
 IC50 5.46 5.31 3470.0 2
P388
CHEMBL389
 IC50 5.43 5.43 3670.0 1
L1210
CHEMBL386
 IC50 5.04 5.04 9070.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.52 4.47 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 31.0 nM 7.51 Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production 19378991
Homo sapiens IC50 = 3470.0 nM 5.46 Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells 9544201
P388 IC50 = 3670.0 nM 5.43 Inhibition of proliferation of murine P388 cells 9544201
Homo sapiens IC50 = 6910.0 nM 5.16 Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel... 9544201
L1210 IC50 = 9070.0 nM 5.04 Concentration required to inhibit 50% growth of L1210 leukemia cells 9544201
Plasmodium falciparum IC50 = 30000.0 nM 4.52 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 20863599
Amine oxidase [flavin-containing] B IC50 = 30902.95 nM 4.51 Inhibition of MAO-B (unknown origin) 24169316
Plasmodium falciparum IC50 = 38000.0 nM 4.42 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189

Literature References

PubMed DOI Target Context # Activities
31877539 10.1016/j.ejmech.2019.111980 Staphylococcus aureus 10
- 10.1007/s00044-011-9602-8 Plutella xylostella 3
9544201 10.1021/jm970432t Homo sapiens 2
20863599 10.1016/j.ejmech.2010.08.049 Plasmodium falciparum 2
24169316 10.1016/j.bmc.2013.10.004 Amine oxidase [flavin-containing] B 2
9544201 10.1021/jm970432t P388 1
9544201 10.1021/jm970432t L1210 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] B 1
19378991 10.1021/jm801590u Amine oxidase [flavin-containing] A 1
19378991 10.1021/jm801590u Unchecked 1
24703232 10.1016/j.bmcl.2014.03.030 No relevant target 1

Data from ChEMBL 36 via Core Engine