TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.381 | Formula: C18H13N3S
H donors: 1 H acceptors: 2 LogP: 4.53 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(nc2c1cc(s2)c1ccccc1)c1ccccc1
InChi: 1S/C18H13N3S/c19-16-14-11-15(12-7-3-1-4-8-12)22-18(14)21-17(20-16)13-9-5-2-6-10-13/h1-11H,(H2,19,20,21)
InChiKey: DOOVOCKWYMYRGX-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
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1676	0.1671
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0051	0.0051
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0106	0.1676	0.1676
Trypanosoma cruzi	hypothetical protein	0.0007	0.0006	0.5
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0051	0.0046
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1027	0.1027
Loa Loa (eye worm)	RNA binding protein	0.0067	0.1027	0.1022
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0051	0.0046
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1027	0.1027
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0175	0.0169
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0051	0.0051
Brugia malayi	hypothetical protein	0.0009	0.0051	0.0046
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0007	0.0006	0.0006
Schistosoma mansoni	hypothetical protein	0.0036	0.0503	0.0503
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0106	0.1676	0.1671
Schistosoma mansoni	hypothetical protein	0.0017	0.0175	0.0175
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0503	0.0497
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0051	0.0046
Schistosoma mansoni	hypothetical protein	0.0017	0.0175	0.0175
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0051	0.0046
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0051	0.0046
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0051	0.0046
Trypanosoma cruzi	hypothetical protein	0.0007	0.0006	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0051	0.0046
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0106	0.1676	0.1671
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.1027	0.1022
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0175	0.0169
Onchocerca volvulus	Deterin homolog	0.0106	0.1676	0.5352
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0175	0.0169
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0175	0.0169
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1027	0.1027
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0106	0.1676	0.1671
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0007	0.0006	0.0006
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0007	0.0006	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0051	0.0046
Entamoeba histolytica	hypothetical protein	0.0007	0.0006	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0503	0.0497
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0051	0.0046
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0051	0.0046
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0175	0.0169
Schistosoma mansoni	dishevelled	0.0009	0.0051	0.0051
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0051	0.0046
Schistosoma mansoni	dishevelled	0.0009	0.0051	0.0051
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0106	0.1676	0.1671
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0051	0.0051
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.1027	0.1022
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0007	0.0006	0.0006
Schistosoma mansoni	hypothetical protein	0.0106	0.1676	0.1676
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0785	0.078
Brugia malayi	RNA binding protein	0.0067	0.1027	0.1022
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0785	0.078
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0175	0.0169
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.06	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.1027	0.1022
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0192	0.3126	1
Schistosoma mansoni	serine/threonine protein kinase	0.06	1	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0051	0.0046
Toxoplasma gondii	hypothetical protein	0.0009	0.0051	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0051	0.0046
Brugia malayi	TAR-binding protein	0.0067	0.1027	0.1022
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.1027	0.1022
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0051	0.0046
Onchocerca volvulus		0.0106	0.1676	0.5352
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0007	0.0006	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Schistosoma mansoni	inhibitor of apoptosis protein	0.0106	0.1676	0.1676
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0106	0.1676	0.1671
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0051	0.0146
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0785	0.078
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0175	0.0169
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1027	0.1027
Brugia malayi	Serine/threonine-protein kinase SULU	0.06	1	1
Loa Loa (eye worm)	hypothetical protein	0.0192	0.3126	0.3122
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.06	1	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.06	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0175	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1676	0.1671
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0175	0.0169
Schistosoma mansoni	dep domain containing protein	0.0009	0.0051	0.0051
Brugia malayi	hypothetical protein	0.0009	0.0051	0.0046
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0007	0.0006	0.0006
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0175	0.0169
Echinococcus granulosus	inhibitor of apoptosis protein	0.0106	0.1676	0.1671
Onchocerca volvulus		0.0009	0.0051	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0051	0.0046
Echinococcus granulosus	GPCR family 2	0.0017	0.0175	0.0169
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0007	0.0006	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0051	0.0046
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0007	0.0006	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0051	0.0046
Brugia malayi	N-terminal motif family protein	0.0192	0.3126	0.3122
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0785	0.078
Echinococcus granulosus	tar DNA binding protein	0.0067	0.1027	0.1022
Schistosoma mansoni	hypothetical protein	0.0017	0.0175	0.0175
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Schistosoma mansoni	ras GTP exchange factor	0.0007	0.0006	0.0006
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0051	0.0046
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0.0006	0.5
Brugia malayi	DIX domain containing protein	0.0009	0.0051	0.0046
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1027	0.1027

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 207 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)	= 237 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: CHEMBL2377087

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 1763474