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Compound Detail

CHEMBL151734

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O=C1/C(=C/c2ccccc2)CC/C1=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151734
Phase Preclinical
Structure Type MOL
InChI Key CVTOCKKPVXJIJK-HBKJEHTGSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
4.52
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O
MW 260.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.21

Activity Summary

IC50 4 meas. best 4.44
EC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 5.51 5.51 3100.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.44 4.44 36600.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.33 4.33 46600.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 3100.0 nM 5.51 Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells after 24 hrs by firef... 24275249
Cytochrome P450 1A2 IC50 = 36600.0 nM 4.44 Inhibition of human recombinant CYP1A2 18249473
Leishmania amazonensis IC50 = 46600.0 nM 4.33 Antileishmanial activity against Leishmania amazonensis IFLA/BR/1967/PH-8 promas... 24321832
Trypanosoma cruzi IC50 = 73000.0 nM 4.14 Trypanocidal activity against Trypanosoma cruzi Tulahuen amastigotes infected in... 24321832

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 7
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 1A2 3
24321832 10.1016/j.ejmech.2013.11.011 Trypanothione reductase 2
27996267 10.1021/acs.jmedchem.6b00788 No relevant target 2
24321832 10.1016/j.ejmech.2013.11.011 Unchecked 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2C9 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2D6 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2B6 1
24321832 10.1016/j.ejmech.2013.11.011 Glutathione reductase, mitochondrial 1
9857096 10.1021/jm980424s Quinone oxidoreductase 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 3A4 1
24321832 10.1016/j.ejmech.2013.11.011 ADMET 1
24321832 10.1016/j.ejmech.2013.11.011 Leishmania amazonensis 1
24321832 10.1016/j.ejmech.2013.11.011 L929 1
24321832 10.1016/j.ejmech.2013.11.011 Trypanosoma cruzi 1
18249473 10.1016/j.ejmech.2007.10.034 No relevant target 1
24275249 10.1016/j.ejmech.2013.10.073 U2OS 1
9857096 10.1021/jm980424s Mus musculus 1

Data from ChEMBL 36 via Core Engine