TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.38 | Formula: C15H9N3O3S2
H donors: 2 H acceptors: 3 LogP: 1.83 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: S=C1NC(=O)/C(=C\c2scc(n2)c2ccc3c(c2)COC3=O)/N1
InChi: 1S/C15H9N3O3S2/c19-13-10(17-15(22)18-13)4-12-16-11(6-23-12)7-1-2-9-8(3-7)5-21-14(9)20/h1-4,6H,5H2,(H2,17,18,19,22)/b10-4+
InChiKey: ZZBDXOOGTRPEGG-ONNFQVAWSA-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	perforin 1 (pore forming protein)	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	subtilisin-like serine peptidase, putative	0.0083	0.0332	0.5
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0482	0.2581	0.2498
Toxoplasma gondii	subtilisin SUB12	0.0097	0.0412	1
Echinococcus granulosus	membrane bound transcription factor site 1	0.0083	0.0332	0.0223
Echinococcus granulosus	wd40 repeat	0.0075	0.029	0.0181
Echinococcus granulosus	Furin 1	0.0482	0.2581	0.2498
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0083	0.0332	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0482	0.2581	0.4429
Leishmania major	subtilisin-like serine peptidase	0.0083	0.0332	0.5
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0083	0.0332	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Plasmodium falciparum	subtilisin-like protease 2	0.0083	0.0332	1
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Brugia malayi	proprotein convertase 2	0.1241	0.6868	0.6833
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0448	0.2393	0.2323
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.029	0.0353
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Echinococcus granulosus	neuroendocrine convertase 2	0.1241	0.6868	0.6833
Echinococcus multilocularis	wd40 repeat	0.0075	0.029	0.023
Plasmodium vivax	subtilisin-like serine protease, putative	0.0083	0.0332	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Plasmodium vivax	subtilisin-like protease 2, putative	0.0083	0.0332	1
Echinococcus granulosus	furin	0.1797	1	1
Echinococcus granulosus	rho-associated protein kinase 1	0.0144	0.0679	0.0574
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.1797	1	1
Echinococcus multilocularis		0.1422	0.7886	1
Echinococcus multilocularis	rho associated protein kinase	0.0144	0.0679	0.073
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0482	0.2581	0.4429
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0083	0.0332	0.0223
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0083	0.0332	0.5
Trypanosoma cruzi	subtilisin peptidase	0.0083	0.0332	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	retinoblastoma binding protein, putative	0.0075	0.029	0.0353
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0332	0.0428
Brugia malayi	Will die slowly protein	0.0071	0.0264	0.0155
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0107	0.0467	0.0669
Giardia lamblia	High cysteine membrane protein Group 2	0.0579	0.3132	1
Echinococcus multilocularis	neuroendocrine convertase 2	0.1241	0.6868	0.8691
Brugia malayi	Furin-like cysteine rich region family protein	0.0126	0.0574	0.0468
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0332	0.0243
Toxoplasma gondii	subtilisin SUB1	0.0083	0.0332	0.7508
Onchocerca volvulus		0.0144	0.0677	0.9975
Trichomonas vaginalis	WD repeat domain, putative	0.0071	0.0264	0.0307
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0399	0.2114	0.3598
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Toxoplasma gondii	subtilisin SUB2	0.0083	0.0332	0.7508
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Echinococcus granulosus	protein will die slowly	0.0071	0.0264	0.0155
Schistosoma mansoni	hypothetical protein	0.0375	0.1979	0.1889
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0332	0.0428
Mycobacterium leprae	Possible secreted protease	0.0083	0.0332	0.5
Schistosoma mansoni	retinoblastoma binding protein	0.0075	0.029	0.0181
Brugia malayi	Subtilase family protein	0.0083	0.0332	0.0223
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0083	0.0332	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0482	0.2581	0.4429
Loa Loa (eye worm)	WD40 repeat protein	0.0071	0.0264	0.0174
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0332	0.0428
Loa Loa (eye worm)	hypothetical protein	0.0784	0.4287	0.4234
Toxoplasma gondii	subtilisin SUB4	0.0083	0.0332	0.7508
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Loa Loa (eye worm)	proprotein convertase 2	0.0482	0.2581	0.2513
Echinococcus multilocularis	Furin 1	0.0482	0.2581	0.3177
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0332	0.0428
Onchocerca volvulus		0.0071	0.0264	0.3885
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0482	0.2581	0.4429
Loa Loa (eye worm)	SPRY domain-containing protein	0.0044	0.0111	0.002
Brugia malayi	Hypothetical WD-repeat protein F21H12.1 in chromosome II	0.0075	0.029	0.0181
Toxoplasma gondii	subtilisin SUB9	0.0083	0.0332	0.7508
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trypanosoma brucei	subtilisin peptidase	0.0083	0.0332	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0482	0.2581	0.4429
Plasmodium vivax	subtilisin-like protease 1	0.0083	0.0332	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0126	0.0574	0.0596
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0107	0.0467	0.036
Loa Loa (eye worm)	hypothetical protein	0.0075	0.029	0.02
Schistosoma mansoni	furin-1 (S08 family)	0.0843	0.4619	0.4558
Plasmodium falciparum	subtilisin-like protease 3	0.0083	0.0332	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0855	0.0771
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0083	0.0332	0.0223
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0083	0.0332	0.0223
Plasmodium falciparum	subtilisin-like protease 1	0.0083	0.0332	1
Toxoplasma gondii	subtilisin SUB7	0.0083	0.0332	0.7508
Onchocerca volvulus		0.0083	0.0332	0.4888
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0083	0.0332	0.5
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0083	0.0332	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1037	0.5713	1
Schistosoma mansoni	tyrosine kinase	0.0126	0.0574	0.0468
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.0332	0.0428
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0083	0.0332	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0083	0.0332	0.0223
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0083	0.0332	0.5
Loa Loa (eye worm)	endoprotease bli-4	0.1797	1	1
Loa Loa (eye worm)	subtilase	0.0083	0.0332	0.0243
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0083	0.0332	0.0223
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0482	0.2581	0.4429
Onchocerca volvulus		0.0144	0.0679	1
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0083	0.0332	0.0284
Brugia malayi	neuroendocrine convertase 1 precursor	0.1393	0.7723	0.7698
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0083	0.0332	0.5
Toxoplasma gondii	subtilisin SUB5	0.0083	0.0332	0.7508
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0126	0.0574	0.0487
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1037	0.5713	1
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0083	0.0332	0.0284
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0111	0.0035
Toxoplasma gondii	subtilisin SUB8	0.0083	0.0332	0.7508
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0083	0.0332	0.5
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0083	0.0332	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0111	0.0035
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0083	0.0332	0.0223
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Echinococcus multilocularis	protein will die slowly	0.0071	0.0264	0.0197
Echinococcus granulosus	epidermal growth factor receptor	0.0126	0.0574	0.0468
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0375	0.1979	0.3358
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.1037	0.5713	0.5665
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Toxoplasma gondii	subtilisin SUB11	0.0083	0.0332	0.7508
Toxoplasma gondii	subtilisin SUB10	0.0083	0.0332	0.7508
Brugia malayi	Protein kinase domain containing protein	0.0448	0.2393	0.2308
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Toxoplasma gondii	subtilisin SUB6	0.0083	0.0332	0.7508
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0399	0.2114	0.3598
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428
Brugia malayi	celfurPC protein	0.1422	0.7886	0.7862
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0083	0.0332	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0144	0.0679	0.0574
Trichomonas vaginalis	conserved hypothetical protein	0.0375	0.1979	0.3358
Trichomonas vaginalis	hypothetical protein	0.0375	0.1979	0.3358
Loa Loa (eye worm)	hypothetical protein	0.1797	1	1
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.1037	0.5713	0.7205
Schistosoma mansoni	hypothetical protein	0.0071	0.0264	0.0155
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0083	0.0332	0.0428

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.41 uM	Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting	ChEMBL.	22244072
Inhibition (binding)	= 13 %	Inhibition of perforin released from human KHYG-1 NK cells assessed as inhibition of perforin-mediated lysis of human K562 cells at 20 uM by [51Cr] release assay in presence of 10% mouse serum	ChEMBL.	22244072
Inhibition (binding)	= 30 %	Inhibition of perforin released from human KHYG-1 NK cells assessed as inhibition of perforin-mediated lysis of human K562 cells at 20 uM by [51Cr] release assay in absence of serum	ChEMBL.	22244072

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: CHEMBL1934374

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 1598414