TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.423 | Formula: C18H16N6O3S
H donors: 2 H acceptors: 6 LogP: 2.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1nn[nH]n1
InChi: 1S/C18H16N6O3S/c1-11-12(2)21-27-18(11)22-28(25,26)16-6-4-3-5-15(16)13-7-9-14(10-8-13)17-19-23-24-20-17/h3-10,22H,1-2H3,(H,19,20,23,24)
InChiKey: GIPHHFOUPLKPNT-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	endothelin receptor type B	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Brugia malayi	ImpB/MucB/SamB family protein	0.0053	0.0228	0.0228
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0338	0.2322	0.2322
Brugia malayi	RNA binding protein	0.0076	0.0391	0.0391
Chlamydia trachomatis	dihydrofolate reductase	0.1382	1	0.5
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0004	0.0004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0205	0.0205
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Loa Loa (eye worm)	dihydrofolate reductase	0.1382	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Brugia malayi	hypothetical protein	0.0161	0.1018	0.1018
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0391	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0111	0.0111
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0004	0.0006
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0	0.5
Mycobacterium ulcerans	thymidylate synthase	0.0338	0.2322	0.2322
Trichomonas vaginalis	conserved hypothetical protein	0.0161	0.1018	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0004	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0205	0.0205
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0004	0.0004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0205	0.0205
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Echinococcus granulosus	thymidylate synthase	0.0338	0.2322	0.2322
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0391	0.0391
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0391	0.0391
Mycobacterium tuberculosis	Hypothetical protein	0.0161	0.1018	0.1018
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0338	0.2322	0.2322
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0239	0.0239
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0952	0.6835	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0111	0.0111
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0004	0.0004
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0391	0.0391
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0239	0.0239
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0952	0.6835	1
Brugia malayi	Dihydrofolate reductase	0.1382	1	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0004	0.0004
Onchocerca volvulus		0.0338	0.2322	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0004	0.0004
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0391	0.0391
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0239	0.0239
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0205	0.0205
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1382	1	1
Trypanosoma brucei	unspecified product	0.0023	0.0004	0.0006
Echinococcus granulosus	dihydrofolate reductase	0.1382	1	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1382	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0205	0.0205
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0004	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0391	0.0391
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0205	0.0205
Echinococcus granulosus	dna polymerase eta	0.0053	0.0228	0.0228
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0391	0.0391
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0004	0.0006
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0952	0.6835	1
Brugia malayi	TAR-binding protein	0.0076	0.0391	0.0391
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0	0.5
Leishmania major	DNA polymerase eta, putative	0.0038	0.0111	0.0162
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0004	0.0004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Schistosoma mansoni	dihydrofolate reductase	0.1382	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0053	0.0228	0.0333
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0239	0.0239
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.0111	0.0162
Leishmania major	DNA polymerase eta, putative	0.0053	0.0228	0.0333
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0205	0.0205
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0161	0.1018	0.149
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0952	0.6835	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0004	0.0004
Schistosoma mansoni	DNA polymerase eta	0.0053	0.0228	0.0228
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0004	0.0042
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0205	0.0205
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0038	0.0111	0.0162
Schistosoma mansoni	hypothetical protein	0.0038	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0228	0.0228
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0391	0.0391
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0952	0.6835	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0004	0.0004
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0004	0.0042
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0391	0.0391
Trypanosoma brucei	DNA polymerase eta, putative	0.0053	0.0228	0.0333
Loa Loa (eye worm)	thymidylate synthase	0.0338	0.2322	0.2322
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0004	0.0004
Echinococcus multilocularis	dna polymerase eta	0.0053	0.0228	0.0228
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0952	0.6835	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1382	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0004	0.0004
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0205	0.0205
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0004	0.0006
Echinococcus multilocularis	dihydrofolate reductase	0.1382	1	1
Brugia malayi	thymidylate synthase	0.0338	0.2322	0.2322
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0004	0.0004
Echinococcus multilocularis	thymidylate synthase	0.0338	0.2322	0.2322
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0004	0.0006
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0391	0.0391
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0004	0.0004
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0004	0.0006
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0391	0.0391

Activities

Activity type	Activity value	Assay description	Source	Reference
Kb (functional)	nM	Tested for binding affinity against ETA receptor via inhibition of ET-1 induced contractions in rabbitcarotid artery ring	ChEMBL.	11844662
KB (functional)	0 nM	Tested for binding affinity against ETA receptor via inhibition of ET-1 induced contractions in rabbitcarotid artery ring	ChEMBL.	11844662
Ki (binding)	= 3800 nM	Binding affinity to CHO cells stably expressing human Endothelin A receptor.	ChEMBL.	11844662
Ki (binding)	= 3800 nM	Binding affinity to CHO cells stably expressing human Endothelin A receptor.	ChEMBL.	11844662
Ki (binding)	> 200000 nM	Binding affinity to CHO cells stably expressing human Endothelin B receptor.	ChEMBL.	11844662
Ki (binding)	> 200000 nM	Binding affinity to CHO cells stably expressing human Endothelin B receptor.	ChEMBL.	11844662
Ratio (binding)	= 52	Selectivity ratio between ET A and ET B receptors.	ChEMBL.	11844662
Ratio (binding)	= 52	Selectivity ratio between ET A and ET B receptors.	ChEMBL.	11844662

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: CHEMBL149778

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 255501