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Compound Detail

CHEMBL147067

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O=C(/C=C/c1ccccc1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147067
Phase Preclinical
Structure Type MOL
InChI Key UDOOPSJCRMKSGL-ZHACJKMWSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
3.29
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O2
MW 224.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.15

Activity Summary

EC50 4 meas. best 4.12
IC50 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.3 5.235 5000.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 4.12 4.12 75890.0 1
Leishmania infantum
CHEMBL612848
 EC50 4.04 4.04 91740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Unchecked IC50 = 6700.0 nM 5.17 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Trypanosoma cruzi EC50 = 75890.0 nM 4.12 Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as... 26055530
Leishmania infantum EC50 = 91740.0 nM 4.04 Anti-leishmanial activity against Leishmania infantum MHOM/BR/72 promastigotes a... 26055530

Literature References

PubMed DOI Target Context # Activities
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 7
26055530 10.1016/j.bmcl.2015.05.072 Unchecked 5
17007965 10.1016/j.ejmech.2006.08.012 Candida albicans 3
- 10.1007/s00044-010-9305-6 Culex quinquefasciatus 2
28655421 10.1016/j.bmcl.2017.01.053 No relevant target 2
30081238 10.1016/j.ejmech.2018.07.058 MCF7 2
33006891 10.1021/acs.jnatprod.0c00728 Unchecked 2
26055530 10.1016/j.bmcl.2015.05.072 Leishmania infantum 2
26055530 10.1016/j.bmcl.2015.05.072 Leishmania amazonensis 2
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
21112783 10.1016/j.bmcl.2010.10.063 ADMET 1
9857096 10.1021/jm980424s Quinone oxidoreductase 1
24703232 10.1016/j.bmcl.2014.03.030 No relevant target 1
24780600 10.1016/j.ejmech.2014.04.018 Cholinesterase 1
21112783 10.1016/j.bmcl.2010.10.063 Unchecked 1
18584918 10.1016/j.ejmech.2008.05.010 Escherichia coli 1
16202584 10.1016/j.bmcl.2005.08.087 Beta-amylase 1
26055530 10.1016/j.bmcl.2015.05.072 ADMET 1
26762836 10.1016/j.bmc.2015.12.024 No relevant target 1
16202584 10.1016/j.bmcl.2005.08.087 Alpha-amylase 1

Data from ChEMBL 36 via Core Engine