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Compound Detail

CHEMBL496321

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

Basic Information

ChEMBL ID CHEMBL496321
Phase Preclinical
Structure Type MOL
InChI Key KKVCZNHIJHTDFP-YDWXAUTNSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

303.2
MW (Da)
5.29
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.70
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Cl2O
MW 303.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.07

Activity Summary

IC50 6 meas. best 4.96
Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.05 8.05 9.0 1
HT-29
CHEMBL384
 IC50 4.96 4.96 10860.0 1
PANC-1
CHEMBL614139
 IC50 4.85 4.85 14080.0 1
PC-3
CHEMBL390
 IC50 4.78 4.78 16670.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.58 4.58 26600.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.04 4.04 92350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9.0 nM 8.05 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461
HT-29 IC50 = 10860.0 nM 4.96 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 14080.0 nM 4.85 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 16670.0 nM 4.78 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
Cytochrome P450 1A2 IC50 = 26600.0 nM 4.58 Inhibition of human recombinant CYP1A2 18249473
Plasmodium falciparum IC50 = 92350.0 nM 4.04 Antiplasmodial activity against blood stage of chloroquine-sensitive Plasmodium ... 21493068

Literature References

PubMed DOI Target Context # Activities
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 1A2 3
30108820 10.1039/C6MD00649C Pichia kudriavzevii 3
30108820 10.1039/C6MD00649C Candida tropicalis 3
30108820 10.1039/C6MD00649C Candida albicans 3
18584918 10.1016/j.ejmech.2008.05.010 Staphylococcus aureus 2
21493068 10.1016/j.bmcl.2011.03.037 Plasmodium falciparum 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2D6 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2B6 1
18584918 10.1016/j.ejmech.2008.05.010 Escherichia coli 1
21417461 10.1021/jm101404k Unchecked 1
21493068 10.1016/j.bmcl.2011.03.037 HeLa 1
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1
29223100 10.1016/j.ejmech.2017.11.048 Nuclear factor erythroid 2-related factor 2 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2C9 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 3A4 1
18249473 10.1016/j.ejmech.2007.10.034 No relevant target 1

Data from ChEMBL 36 via Core Engine