TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.289 | Formula: C18H14Cl2F3N3OS
H donors: 1 H acceptors: 1 LogP: 6.13 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nn(c(c1c1ccccc1OC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
InChi: 1S/C18H14Cl2F3N3OS/c1-27-13-6-4-3-5-10(13)14-16(24)26(25-17(14)28-2)15-11(19)7-9(8-12(15)20)18(21,22)23/h3-8H,24H2,1-2H3
InChiKey: IGCSLIVTBUKKRS-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	gamma-aminobutyric acid (GABA) A receptor, alpha 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, alpha 2	451 aa	393 aa	25.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0357	0.1209	0.5
Echinococcus multilocularis	GPCR, family 2	0.0068	0.0043	0.0043
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0357	0.1209	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0069	0.0049	0.0049
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0357	0.1209	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0357	0.1209	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0357	0.1209	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0007	0.0007
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0357	0.1209	0.1209
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0049	0.0049
Brugia malayi	hypothetical protein	0.0174	0.0471	0.0471
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Echinococcus multilocularis	jumonji domain containing protein	0.008	0.0091	0.0091
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Schistosoma mansoni	jumonji domain containing protein	0.0149	0.0371	0.0371
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0357	0.1209	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0215	0.0636	0.0636
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0049	0.0049
Schistosoma mansoni	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0357	0.1209	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0357	0.1209	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0099	0.0099
Loa Loa (eye worm)	MH2 domain-containing protein	0.0379	0.1298	0.1298
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0357	0.1209	0.1209
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0007	0.0007
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Mycobacterium tuberculosis	Hypothetical protein	0.0357	0.1209	1
Schistosoma mansoni	hypothetical protein	0.0147	0.0362	0.0362
Schistosoma mansoni	hypothetical protein	0.0068	0.0043	0.0043
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0215	0.0636	0.0636
Schistosoma mansoni	hypothetical protein	0.0068	0.0043	0.0043
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Echinococcus multilocularis	lysine specific demethylase 5A	0.0069	0.0049	0.0049
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0357	0.1209	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.0636	0.0636
Treponema pallidum	uridine phosphorylase (udp)	0.0357	0.1209	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0357	0.1209	0.1209
Echinococcus granulosus	GPCR family 2	0.0068	0.0043	0.0043
Giardia lamblia	UPL-1	0.0357	0.1209	1
Echinococcus granulosus	jumonji domain containing protein	0.008	0.0091	0.0091
Brugia malayi	Latrophilin receptor protein 2	0.0068	0.0043	0.0043
Trypanosoma brucei	uridine phosphorylase	0.0357	0.1209	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0357	0.1209	0.5
Brugia malayi	jmjC domain containing protein	0.0069	0.0049	0.0049
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.0681	0.5607
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0188	0.0526	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0362	0.0362
Entamoeba histolytica	hypothetical protein	0.0357	0.1209	0.5
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Echinococcus granulosus	lysine specific demethylase 5A	0.0069	0.0049	0.0049
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0118	0.0246	0.0246
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0357	0.1209	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0007	0.0007
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0043	0.0043
Loa Loa (eye worm)	transcription factor SMAD2	0.0379	0.1298	0.1298
Onchocerca volvulus		0.0082	0.0099	0.0815
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Brugia malayi	MH2 domain containing protein	0.0379	0.1298	0.1298
Loa Loa (eye worm)	uridine phosphorylase	0.2537	1	1
Mycobacterium leprae	probable uridine phosphorylase	0.2537	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0068	0.0043	0.0043
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0188	0.0526	0.0526
Schistosoma mansoni	uridine phosphorylase	0.2537	1	1
Onchocerca volvulus		0.0174	0.0471	0.3898
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0357	0.1209	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Echinococcus multilocularis	uridine phosphorylase 1	0.2537	1	1
Brugia malayi	jmjC domain containing protein	0.0188	0.0526	0.0526
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.0099	0.0099
Plasmodium falciparum	purine nucleoside phosphorylase	0.0357	0.1209	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Treponema pallidum	pfs protein (pfs)	0.0357	0.1209	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0357	0.1209	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0471	0.0471
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0357	0.1209	0.1209
Trichomonas vaginalis	conserved hypothetical protein	0.0357	0.1209	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0068	0.0043	0.0043
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0068	0.0043	0.0043
Chlamydia trachomatis	AMP nucleosidase	0.0357	0.1209	0.5
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0357	0.1209	0.1209
Brugia malayi	latrophilin 2 splice variant baaae	0.0147	0.0362	0.0362
Schistosoma mansoni	hypothetical protein	0.0068	0.0043	0.0043
Toxoplasma gondii	phosphorylase family protein	0.0357	0.1209	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0357	0.1209	0.1209
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0357	0.1209	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0007	0.0007
Echinococcus granulosus	uridine phosphorylase 1	0.2537	1	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0357	0.1209	0.5
Schistosoma mansoni	uridine phosphorylase	0.2537	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Toxoplasma gondii	phosphorylase family protein	0.0357	0.1209	1
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0357	0.1209	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0357	0.1209	1
Trichomonas vaginalis	conserved hypothetical protein	0.0357	0.1209	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Brugia malayi	MTAP	0.0357	0.1209	0.1209
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0357	0.1209	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0165	0.0165
Echinococcus granulosus	purine nucleoside phosphorylase	0.0357	0.1209	0.1209
Schistosoma mansoni	hypothetical protein	0.0068	0.0043	0.0043
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0357	0.1209	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0068	0.0043	0.0043
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0215	0.0636	0.0636
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.0099	0.0099
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0068	0.0043	0.0043
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0357	0.1209	0.1209
Leishmania major	nucleoside phosphorylase-like protein	0.0357	0.1209	1
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0357	0.1209	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0068	0.0043	0.0043
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0007	0.0061

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 500 nM	In vitro insecticidal activity as inhibition of [3H]-EBOB binding to Gamma-aminobutyric acid GABA-A receptor of housefly neuronal membranes	ChEMBL.	15341958
IC50 (binding)	= 500 nM	In vitro insecticidal activity as inhibition of [3H]-EBOB binding to Gamma-aminobutyric acid GABA-A receptor of housefly neuronal membranes	ChEMBL.	15341958
Selectivity (binding)	0	Ratio of binding affinity for mouse brain Gamma-aminobutyric acid GABA-A receptor and housefly Gamma-aminobutyric acid receptor; NA denotes not available	ChEMBL.	15341958

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 322993