TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 449.456 | Formula: C25H34Cl2N2O
H donors: 1 H acceptors: 1 LogP: 6.83 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/C=C/C=C/c1ccc(c(c1)Cl)Cl)NCCCCCN1CCCC2C1CCCC2
InChi: 1S/C25H34Cl2N2O/c26-22-15-14-20(19-23(22)27)9-2-5-13-25(30)28-16-6-1-7-17-29-18-8-11-21-10-3-4-12-24(21)29/h2,5,9,13-15,19,21,24H,1,3-4,6-8,10-12,16-18H2,(H,28,30)/b9-2+,13-5+
InChiKey: OVPPARVKZVMJMM-GLPOJRDZSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.0794	0.0794
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0055	0.059	0.059
Schistosoma mansoni	alpha-glucosidase	0.0142	0.3365	0.3365
Schistosoma mansoni	endonuclease related	0.0039	0.0085	0.0085
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0351	1	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0918	0.0918
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0165	0.4099	0.4099
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0039	0.0085	0.1266
Trypanosoma cruzi	DNA polymerase eta, putative	0.0045	0.0279	0.4168
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0187	0.4792	0.4792
Echinococcus multilocularis	Endonuclease G	0.0039	0.0085	0.0085
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Leishmania major	endonuclease G, putative	0.0039	0.0085	0.1066
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Trypanosoma cruzi	hypothetical protein, conserved	0.0058	0.0669	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0066	0.0918	0.0918
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0187	0.4792	0.5
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0187	0.4792	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0187	0.4792	1
Schistosoma mansoni	hypothetical protein	0.0142	0.3335	0.3335
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0187	0.4792	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.0794	0.0794
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0351	1	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0669	0.1395
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0351	1	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0045	0.0279	0.4168
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.013	0.2955	1
Trypanosoma brucei	endonuclease G, putative	0.0039	0.0085	0.1266
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.0794	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.0279	0.0279
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0066	0.0918	0.0918
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0187	0.4792	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.4099	0.4099
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0187	0.4792	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0187	0.4792	1
Onchocerca volvulus		0.0142	0.3335	0.624
Trypanosoma brucei	endonuclease G, putative	0.0039	0.0085	0.1266
Echinococcus granulosus	geminin	0.0172	0.431	0.431
Trypanosoma brucei	endonuclease G, putative	0.0039	0.0085	0.1266
Echinococcus granulosus	dna polymerase eta	0.0045	0.0279	0.0279
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0039	0.0085	0.1066
Schistosoma mansoni	hypothetical protein	0.0172	0.431	0.431
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0039	0.0085	0.1266
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0066	0.0918	0.0918
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.0794	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0351	1	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0918	0.0918
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0055	0.059	0.059
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Brugia malayi	endonuclease G, mitochondrial precursor	0.0039	0.0085	0.0085
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0165	0.4099	0.4099
Schistosoma mansoni	alpha-glucosidase	0.0142	0.3365	0.3365
Echinococcus multilocularis	geminin	0.0172	0.431	0.431
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0279	0.0279
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0669	0.1395
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0066	0.0918	0.0918
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0187	0.4792	0.4792
Echinococcus granulosus	lysosomal alpha glucosidase	0.0165	0.4099	0.4099
Echinococcus granulosus	ectonucleotide	0.0055	0.059	0.059
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0066	0.0918	0.0918
Schistosoma mansoni	hypothetical protein	0.0172	0.431	0.431
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0187	0.4792	1
Echinococcus multilocularis	ectonucleotide	0.0055	0.059	0.059
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0058	0.0669	1
Leishmania major	hypothetical protein, conserved	0.0058	0.0669	0.8417
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.0794	0.0794
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0066	0.0918	0.0918
Echinococcus granulosus	Endonuclease G	0.0039	0.0085	0.0085
Onchocerca volvulus		0.0187	0.4792	1
Trypanosoma cruzi	endonuclease G, putative	0.0039	0.0085	0.1266
Trypanosoma cruzi	endonuclease G, putative	0.0039	0.0085	0.1266
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0187	0.4792	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0058	0.0669	1
Onchocerca volvulus		0.0096	0.1878	0.2478
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0142	0.3335	0.3335
Loa Loa (eye worm)	hypothetical protein	0.0055	0.059	0.059
Echinococcus multilocularis	dna polymerase eta	0.0045	0.0279	0.0279
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0187	0.4792	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.4099	0.4099
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0918	0.0918
Schistosoma mansoni	DNA polymerase eta	0.0045	0.0279	0.0279
Leishmania major	DNA polymerase eta, putative	0.0045	0.0279	0.3509
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.0794	0.0794
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0142	0.3335	0.3335
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0039	0.0085	0.1066

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 12.27 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 13.24 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 13.34 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 41 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 48 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 91 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 5.19	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -5 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 41 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 48 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 91 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.02	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.95432 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL531345
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 598548