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Compound Detail

CHEMBL596254

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O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596254
Phase Preclinical
Structure Type MOL
InChI Key JIWJNEVCSMZRGO-ZROIWOOFSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.7
MW (Da)
3.96
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H9ClO2
MW 256.69
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 6.52
EC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 7.29 7.29 51.4 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.52 6.52 305.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.15 6.15 709.0 1
MDA-MB-231
CHEMBL400
 IC50 4.99 4.99 10200.0 1
Neuraminidase
CHEMBL2051
 IC50 4.34 4.34 45360.0 1
No relevant target
CHEMBL2362975
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 51.39 nM 7.29 Antiviral activity against Influenza A virus (H1N1) infected in dog MDCK cells a... 31744778
Amine oxidase [flavin-containing] B IC50 = 305.0 nM 6.52 Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetr... 22225638
Amine oxidase [flavin-containing] A IC50 = 709.0 nM 6.15 Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetr... 22225638
MDA-MB-231 IC50 = 10200.0 nM 4.99 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30739824
Neuraminidase IC50 = 45360.0 nM 4.34 Inhibition of Influenza A virus (H1N1) neuraminidase 31744778
No relevant target IC50 = 92000.0 nM 4.04 Antioxidant activity assessed as DPPH radical scavenging activity 33271454

Literature References

PubMed DOI Target Context # Activities
19853459 10.1016/j.bmc.2009.10.002 Radical scavenging activity 4
19853459 10.1016/j.bmc.2009.10.002 NON-PROTEIN TARGET 3
28646757 10.1016/j.ejmech.2017.06.018 HT-29 2
37257024 10.1021/acs.jnatprod.3c00249 Calu-3 1
37257024 10.1021/acs.jnatprod.3c00249 SARS-CoV-2 1
33271454 10.1016/j.bmc.2020.115895 No relevant target 1
31744778 10.1016/j.bmc.2019.115191 Neuraminidase 1
31744778 10.1016/j.bmc.2019.115191 Unchecked 1
31744778 10.1016/j.bmc.2019.115191 Influenza A virus 1
31744778 10.1016/j.bmc.2019.115191 MDCK 1
30739824 10.1016/j.ejmech.2019.01.078 MDA-MB-231 1
25455492 10.1016/j.bmcl.2014.10.019 Retinoic acid receptor beta 1
25455492 10.1016/j.bmcl.2014.10.019 NAD-dependent protein deacetylase sirtuin-2 1
25455492 10.1016/j.bmcl.2014.10.019 HepG2 1
25455492 10.1016/j.bmcl.2014.10.019 MCF7 1
25455492 10.1016/j.bmcl.2014.10.019 Histone deacetylase 1
22225638 10.1016/j.bmcl.2011.12.056 Amine oxidase [flavin-containing] A 1
22225638 10.1016/j.bmcl.2011.12.056 Amine oxidase [flavin-containing] B 1
19853459 10.1016/j.bmc.2009.10.002 No relevant target 1
19853459 10.1016/j.bmc.2009.10.002 Unchecked 1

Data from ChEMBL 36 via Core Engine