TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 338.45 | Formula: C17H14N4S2
H donors: 1 H acceptors: 3 LogP: 4.29 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1csc(n1)c1nc(N)c2c(n1)sc(c2)Cc1ccccc1
InChi: 1S/C17H14N4S2/c1-10-9-22-17(19-10)15-20-14(18)13-8-12(23-16(13)21-15)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H2,18,20,21)
InChiKey: CGLAAXXKQBXPQP-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 A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A1 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	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	septate junction protein	0.0089	0.0148	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Schistosoma mansoni	cell adhesion molecule	0.0089	0.0148	0.0095
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0089	0.0148	0.0095
Echinococcus granulosus	peroxidasin	0.0089	0.0148	0.0095
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Echinococcus granulosus	down syndrome cell adhesion	0.0085	0.0135	0.0082
Brugia malayi	protein unc-22	0.0087	0.0142	0.0142
Schistosoma mansoni	serine/threonine protein kinase	0.0818	0.2659	0.2697
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Schistosoma mansoni	cell adhesion molecule	0.0089	0.0148	0.0095
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.0148	0.0148
Brugia malayi	Prion-like-	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0189	0.0189
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Schistosoma mansoni	hypothetical protein	0.0164	0.0407	0.0364
Brugia malayi	Peroxidasin	0.0089	0.0148	0.0148
Echinococcus multilocularis	pro neuregulin 2, membrane bound	0.0085	0.0135	0.0082
Schistosoma mansoni	cell adhesion molecule	0.0089	0.0148	0.0095
Brugia malayi	Wrapper/rega-1/klingon homolog protein 1	0.0085	0.0135	0.0135
Echinococcus granulosus	lachesin	0.0089	0.0148	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	twitchin	0.0087	0.0142	0.0089
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0818	0.2659	0.2697
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	roundabout 2	0.0101	0.0189	0.0138
Echinococcus multilocularis	titin	0.0085	0.0135	0.0082
Schistosoma mansoni	titin	0.0089	0.0148	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	geminin	0.0164	0.0407	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0089	0.0148	0.0095
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	titin	0.0085	0.0135	0.0082
Echinococcus multilocularis	peroxidasin	0.0089	0.0148	0.0095
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.0116	0.024	0.019
Schistosoma mansoni	titin	0.0085	0.0135	0.0082
Schistosoma mansoni	myosin-binding protein-related	0.0085	0.0135	0.0082
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Echinococcus granulosus	pro neuregulin 2 membrane bound	0.0085	0.0135	0.0082
Echinococcus granulosus	titin	0.0087	0.0142	0.0089
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0818	0.2659	0.2697
Echinococcus multilocularis	insulin growth factor binding	0.0085	0.0135	0.0082
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	contactin	0.0089	0.0148	0.0095
Schistosoma mansoni	tyrosine kinase	0.2864	0.9706	1
Loa Loa (eye worm)	one IG domain family member	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0056	0.0056
Schistosoma mansoni	serine/threonine protein kinase	0.0087	0.0142	0.0089
Schistosoma mansoni	nephrin	0.0097	0.0176	0.0124
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Echinococcus granulosus	titin	0.0085	0.0135	0.0082
Echinococcus granulosus	hemicentin 1	0.0089	0.0148	0.0095
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Schistosoma mansoni	subfamily M23B non-peptidase homologue (M23 family)	0.0085	0.0135	0.0082
Echinococcus multilocularis	hemicentin 1	0.0089	0.0148	0.0095
Echinococcus multilocularis	roundabout 2	0.0089	0.0148	0.0095
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0089	0.0148	0.0095
Schistosoma mansoni	tyrosine kinase	0.012	0.0253	0.0204
Schistosoma mansoni	titin	0.0085	0.0135	0.0082
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0089	0.0148	0.0095
Brugia malayi	Leucine Rich Repeat family protein	0.0085	0.0135	0.0135
Brugia malayi	RNA binding protein	0.0063	0.0056	0.0056
Schistosoma mansoni	hemicentin	0.0085	0.0135	0.0082
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0089	0.0148	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Brugia malayi	hypothetical protein	0.0818	0.2659	0.2659
Echinococcus granulosus	Opioid binding protein:cell adhesion molecule	0.0085	0.0135	0.0082
Schistosoma mansoni	titin	0.0085	0.0135	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.2864	0.9706	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Brugia malayi	Serine/threonine-protein kinase SULU	0.0818	0.2659	0.2659
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	leucine rich repeat containing protein 4	0.0085	0.0135	0.0082
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0818	0.2659	0.2659
Brugia malayi	Prion-like-	0.0085	0.0135	0.0135
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0089	0.0148	0.0095
Brugia malayi	Prion-like-	0.0085	0.0135	0.0135
Echinococcus multilocularis	tyrosine protein kinase otk	0.0089	0.0148	0.0095
Schistosoma mansoni	slit	0.0085	0.0135	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	nephrin	0.0085	0.0135	0.0082
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0089	0.0148	0.0095
Schistosoma mansoni	septate junction protein	0.0089	0.0148	0.0095
Schistosoma mansoni	roundabout	0.0089	0.0148	0.0095
Loa Loa (eye worm)	CAMK protein kinase	0.0087	0.0142	0.0142
Schistosoma mansoni	hypothetical protein	0.0164	0.0407	0.0364
Schistosoma mansoni	titin	0.0087	0.0142	0.0089
Schistosoma mansoni	titin	0.0085	0.0135	0.0082
Echinococcus granulosus	insulin growth factor binding	0.0085	0.0135	0.0082
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	titin	0.0085	0.0135	0.0082
Schistosoma mansoni	neuroglian	0.0089	0.0148	0.0095
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.0116	0.024	0.019
Schistosoma mansoni	cell adhesion molecule	0.0085	0.0135	0.0082
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0087	0.0142	0.0142
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0056	0.0056
Echinococcus multilocularis	neuroglian	0.0089	0.0148	0.0095
Schistosoma mansoni	nephrin	0.0089	0.0148	0.0095
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Brugia malayi	Animal haem peroxidase family protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Echinococcus multilocularis	titin	0.0087	0.0142	0.0089
Echinococcus granulosus	neuroglian	0.0089	0.0148	0.0095
Schistosoma mansoni	serine/threonine protein kinase	0.0087	0.0142	0.0089
Echinococcus multilocularis	lachesin	0.0089	0.0148	0.0095
Brugia malayi	TAR-binding protein	0.0063	0.0056	0.0056
Echinococcus multilocularis	down syndrome cell adhesion	0.0085	0.0135	0.0082
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	transfer RNA-Phe	0.0085	0.0135	0.0082
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0089	0.0148	0.0148
Loa Loa (eye worm)	disorganized muscle protein 1	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Brugia malayi	Prion-like-	0.0089	0.0148	0.0148
Echinococcus multilocularis	Opioid binding protein:cell adhesion molecule	0.0085	0.0135	0.0082
Echinococcus granulosus	neuroglian	0.0097	0.0176	0.0124
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0056	0.0056
Loa Loa (eye worm)	projectin	0.0085	0.0135	0.0135
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0091	0.0155	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Brugia malayi	kettin	0.0085	0.0135	0.0135
Echinococcus multilocularis	neuroglian	0.0097	0.0176	0.0124
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Echinococcus multilocularis	roundabout 2	0.0089	0.0148	0.0095
Echinococcus multilocularis	hemicentin 1	0.0089	0.0148	0.0095
Echinococcus granulosus	roundabout 2	0.0089	0.0148	0.0095
Loa Loa (eye worm)	animal heme peroxidase	0.0085	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Onchocerca volvulus	Tyrosine kinase homolog	0.0116	0.024	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	titin	0.0087	0.0142	0.0089
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Schistosoma mansoni	nephrin related	0.0085	0.0135	0.0082
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0089	0.0148	0.0148
Schistosoma mansoni	titin	0.0085	0.0135	0.0082
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0085	0.0135	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0087	0.0142	0.0142
Echinococcus granulosus	tyrosine protein kinase otk	0.0089	0.0148	0.0095
Loa Loa (eye worm)	TK/ROR protein kinase	0.0116	0.024	0.024
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Schistosoma mansoni	titin	0.0085	0.0135	0.0082
Schistosoma mansoni	cell adhesion molecule	0.0085	0.0135	0.0082
Onchocerca volvulus		0.0087	0.0142	0.0658
Echinococcus granulosus	twitchin	0.0099	0.0183	0.0131
Echinococcus granulosus	roundabout 2	0.0089	0.0148	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0148	0.0148
Echinococcus multilocularis	leucine rich repeats and immunoglobulin	0.0085	0.0135	0.0082
Echinococcus granulosus	titin	0.0085	0.0135	0.0082
Echinococcus multilocularis	titin	0.0085	0.0135	0.0082
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0085	0.0135	0.0135
Echinococcus granulosus	fibroblast growth factor receptor 4	0.2864	0.9706	1
Brugia malayi	Disorganized muscle protein 1	0.0085	0.0135	0.0135
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.2864	0.9706	1
Echinococcus granulosus	roundabout 2	0.0101	0.0189	0.0138
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.2864	0.9706	1
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0089	0.0148	0.1282
Schistosoma mansoni	cell adhesion molecule	0.0085	0.0135	0.0082
Schistosoma mansoni	hypothetical protein	0.0085	0.0135	0.0082
Loa Loa (eye worm)	TK protein kinase	0.2949	1	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0089	0.0148	0.0095
Echinococcus multilocularis		0.0085	0.0135	0.0082
Echinococcus granulosus	leucine rich repeats and immunoglobulin	0.0085	0.0135	0.0082
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0085	0.0135	0.0135
Echinococcus multilocularis	geminin	0.0164	0.0407	0.0364

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antiparkinsonian activity in mouse assessed as reversal of haloperidol-induced catalepsy at 10 mg/kg, po after 1 hr	ChEMBL.	23522563
Ki (functional)	= 16.1 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)	= 1491 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: CHEMBL2377230

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 1764972