TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.454 | Formula: C22H16N4S
H donors: 1 H acceptors: 3 LogP: 4.83 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)c1nc(N)c2c(n1)sc(c2)C1(CC1)c1ccccc1
InChi: 1S/C22H16N4S/c23-13-14-5-4-6-15(11-14)20-25-19(24)17-12-18(27-21(17)26-20)22(9-10-22)16-7-2-1-3-8-16/h1-8,11-12H,9-10H2,(H2,24,25,26)
InChiKey: JWFFZYKQEFJTQY-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	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	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	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Schistosoma mansoni	survival motor neuron protein	0.0047	0.07	0.069
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0161	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0232	0.387	0.3845
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.07	0.0664
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0161	0.0123
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0161	0.0151
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0752	0.0716
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.387	0.3864
Schistosoma mansoni	hypothetical protein	0.0016	0.0161	0.0151
Loa Loa (eye worm)	hypothetical protein	0.005	0.0752	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1992	0.1959
Schistosoma mansoni	cpg binding protein	0.003	0.041	0.0399
Onchocerca volvulus		0.0443	0.7495	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.09	0.0891
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0934	0.0925
Echinococcus granulosus	cpg binding protein	0.003	0.041	0.0399
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0381	0.0342
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0588	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0041	0.003
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1992	0.1959
Brugia malayi	hypothetical protein	0.0443	0.7495	0.7486
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0588	1	1
Schistosoma mansoni	hypothetical protein	0.0335	0.5652	0.5647
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0161	0.0121
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.09	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.2397	0.2366
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.09	0.5
Onchocerca volvulus	Huntingtin homolog	0.0122	0.1992	0.2264
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0752	0.0716
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0381	0.0344
Echinococcus granulosus	dnaJ subfamily B	0.0409	0.6913	0.691
Brugia malayi	hypothetical protein	0.0232	0.387	0.3846
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0588	1	1
Loa Loa (eye worm)	hypothetical protein	0.0443	0.7495	0.7485
Schistosoma mansoni	serine/threonine protein kinase	0.0588	1	1
Brugia malayi	Serine/threonine-protein kinase SULU	0.0588	1	1
Echinococcus granulosus	geminin	0.0335	0.5652	0.5647
Onchocerca volvulus		0.0146	0.2397	0.2833
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0161	0.0123
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0409	0.6913	0.691
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Onchocerca volvulus	Huntingtin homolog	0.0122	0.1992	0.2264
Schistosoma mansoni	lozenge	0.0056	0.0842	0.0833
Schistosoma mansoni	hypothetical protein	0.0034	0.0479	0.0468
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.387	0.3864
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0479	0.044
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0	0.5
Loa Loa (eye worm)	runx1	0.0056	0.0842	0.0805
Schistosoma mansoni	cpg binding protein	0.0029	0.0381	0.0371
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.07	0.069
Echinococcus multilocularis	cpg binding protein	0.003	0.041	0.0399
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0161	0.0151
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.09	0.0891
Schistosoma mansoni	cpg binding protein	0.003	0.041	0.0399
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0335	0.5652	0.5647
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.09	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.09	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0443	0.7495	0.7485
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.09	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0161	0.0151
Schistosoma mansoni	hypothetical protein	0.0016	0.0161	0.0151
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.09	0.0891
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0409	0.6913	0.691
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0146	0.2397	0.2367
Trichomonas vaginalis	helicase, putative	0.0007	0	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.09	0.5
Onchocerca volvulus		0.0047	0.07	0.0448
Brugia malayi	hypothetical protein	0.0122	0.1992	0.1961
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0161	0.0151
Echinococcus multilocularis	Protein lozenge	0.0056	0.0842	0.0833
Echinococcus multilocularis	geminin	0.0335	0.5652	0.5647
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.09	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0479	0.0441
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus granulosus	GPCR family 2	0.0016	0.0161	0.0151
Schistosoma mansoni	hypothetical protein	0.0016	0.0161	0.0151
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0161	0.0151
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0041	0.003
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0161	0.0151
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0752	0.0714

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 222 nM	Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay	ChEMBL.	23522563
Ki (functional)	> 610 nM	Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay	ChEMBL.	23522563

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: CHEMBL2377096

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1763483