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Compound Detail

CHEMBL594853

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COc1cccc(/C=C/C(=O)c2ccccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594853
Phase Preclinical
Structure Type MOL
InChI Key UKFWQYIIRNXCEQ-MDZDMXLPSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
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 C16H14O3
MW 254.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.11

Activity Summary

IC50 6 meas. best 5.52
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.38 3000.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.47 5.47 3400.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.45 4.45 35700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1300.0 nM 5.89 Anti-parasitic activity against bloodstream form of Trypanosoma brucei brucei Li... 28064141
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Amine oxidase [flavin-containing] B IC50 = 3400.0 nM 5.47 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Amine oxidase [flavin-containing] A IC50 = 35700.0 nM 4.45 Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cell... 36921526

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
33006891 10.1021/acs.jnatprod.0c00728 Unchecked 3
28064141 10.1016/j.ejmech.2016.12.017 Cytochrome P450 2D6 2
28064141 10.1016/j.ejmech.2016.12.017 Cytochrome P450 2C19 2
28064141 10.1016/j.ejmech.2016.12.017 Cytochrome P450 2C9 2
28064141 10.1016/j.ejmech.2016.12.017 Cytochrome P450 1A2 2
28064141 10.1016/j.ejmech.2016.12.017 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28064141 10.1016/j.ejmech.2016.12.017 Cytochrome P450 3A4 2
28064141 10.1016/j.ejmech.2016.12.017 786-0 2
28064141 10.1016/j.ejmech.2016.12.017 A549 2
28064141 10.1016/j.ejmech.2016.12.017 WI-38 2
28064141 10.1016/j.ejmech.2016.12.017 Trypanosoma brucei brucei 2
28064141 10.1016/j.ejmech.2016.12.017 Leishmania infantum 1
28064141 10.1016/j.ejmech.2016.12.017 Unchecked 1
36921526 10.1016/j.ejmech.2023.115253 No relevant target 1
24780600 10.1016/j.ejmech.2014.04.018 Unchecked 1
23771043 10.1016/j.ejmech.2013.04.064 HCT-116 1
22608392 10.1016/j.bmcl.2012.04.108 3T3-L1 1
19853459 10.1016/j.bmc.2009.10.002 No relevant target 1

Data from ChEMBL 36 via Core Engine