TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.468 | Formula: C22H18N4O4S
H donors: 0 H acceptors: 5 LogP: 1.15 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(=C1c2cc(ccc2N(C1=O)Cc1ccccc1)S(=O)(=O)N1CCOCC1)C#N
InChi: 1S/C22H18N4O4S/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
InChiKey: SVXIMJZTXHKICO-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	caspase 3, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 7, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 6, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %
Brugia malayi	Cell death protein 3 precursor	caspase 6, apoptosis-related cysteine peptidase	293 aa	270 aa	34.4 %
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %
Brugia malayi	Cell death protein 3 precursor	caspase 7, apoptosis-related cysteine peptidase	303 aa	256 aa	37.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0198	0.0607	0.0599
Echinococcus granulosus	raf serine:threonine protein kinase	0.0198	0.0607	0.0599
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0198	0.0607	0.0599
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.028	0.1219	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Brugia malayi	C1-like domain containing protein	0.0204	0.0652	0.0819
Schistosoma mansoni	protein kinase C mu	0.0204	0.0652	0.0644
Echinococcus multilocularis	serine:threonine protein kinase 38	0.028	0.1219	0.1212
Echinococcus multilocularis	N chimaerin	0.0198	0.0607	0.0599
Plasmodium falciparum	metacaspase 1	0.0118	0.0008	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.028	0.1219	0.1212
Brugia malayi	Pleckstrin Homology Domain	0.0198	0.0607	0.0763
Brugia malayi	Protein kinase c protein 2	0.1181	0.7956	1
Schistosoma mansoni	unc-13 (munc13)	0.0233	0.0868	0.086
Plasmodium falciparum	metacaspase-like protein	0.0118	0.0008	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.028	0.1219	0.1593
Loa Loa (eye worm)	hypothetical protein	0.114	0.765	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.028	0.1219	0.1212
Schistosoma mansoni	protein kinase C	0.0233	0.0868	0.086
Echinococcus granulosus	Diacylglycerol kinase theta	0.0198	0.0607	0.0599
Schistosoma mansoni	serine/threonine protein kinase	0.028	0.1219	0.1212
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0008	0.5
Echinococcus granulosus	N chimaerin	0.0198	0.0607	0.0599
Echinococcus multilocularis	protein kinase c iota type	0.0477	0.2696	0.269
Echinococcus granulosus	caspase	0.0293	0.1321	0.1314
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Schistosoma mansoni	atypical protein kinase C	0.0477	0.2696	0.269
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.028	0.1219	0.1212
Echinococcus granulosus	serine:threonine protein kinase N2	0.0275	0.1186	0.1179
Brugia malayi	Variant SH3 domain containing protein	0.0198	0.0607	0.0763
Echinococcus granulosus	unc 13 munc13	0.0233	0.0868	0.086
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0198	0.0607	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0738	0.4647	0.6074
Echinococcus granulosus	NDR protein kinase	0.028	0.1219	0.1212
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0118	0.0008	0.001
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0198	0.0607	0.0793
Echinococcus multilocularis	protein kinase c epsilon type	0.0781	0.4968	0.4964
Onchocerca volvulus		0.0198	0.0607	0.0814
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Entamoeba histolytica	protein kinase, putative	0.028	0.1219	1
Echinococcus granulosus	caspase 3	0.0176	0.0442	0.0435
Echinococcus multilocularis	RNA directed DNA polymerase	0.0943	0.6173	0.617
Schistosoma mansoni	vav2	0.0198	0.0607	0.0599
Brugia malayi	protein kinase C3,putative	0.0204	0.0652	0.0819
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0008	0.0011
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.028	0.1219	0.1212
Brugia malayi	Protein kinase domain containing protein	0.028	0.1219	0.1532
Trypanosoma cruzi	metacaspase 5, putative	0.0118	0.0008	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.028	0.1219	0.1593
Echinococcus multilocularis	caspase 2	0.0167	0.038	0.0372
Schistosoma mansoni	caspase-7 (C14 family)	0.0167	0.038	0.0372
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0983	0.6479	0.8469
Brugia malayi	Protein kinase domain containing protein	0.028	0.1219	0.1532
Schistosoma mansoni	serine/threonine protein kinase	0.028	0.1219	0.1212
Plasmodium vivax	metacaspase 1, putative	0.0118	0.0008	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.1257	0.8523	0.8522
Loa Loa (eye worm)	hypothetical protein	0.0541	0.317	0.4143
Schistosoma mansoni	diacylglycerol kinase theta	0.0198	0.0607	0.0599
Toxoplasma gondii	AGC kinase	0.028	0.1219	1
Echinococcus multilocularis	caspase	0.0293	0.1321	0.1314
Schistosoma mansoni	serine/threonine kinase	0.028	0.1219	0.1212
Brugia malayi	p70 ribosomal S6 kinase beta	0.028	0.1219	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Echinococcus multilocularis	protein kinase c eta type	0.0198	0.0607	0.0599
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.028	0.1219	0.1593
Brugia malayi	protein kinase C II.	0.0781	0.4968	0.6244
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0293	0.1321	0.1314
Schistosoma mansoni	serine/threonine protein kinase	0.0198	0.0607	0.0599
Brugia malayi	Cell death protein 3 precursor	0.0167	0.038	0.0477
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.028	0.1219	0.1593
Loa Loa (eye worm)	hypothetical protein	0.0233	0.0868	0.1134
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0204	0.0652	0.0852
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0198	0.0607	0.0599
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0233	0.0868	0.086
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.028	0.1219	0.1212
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0198	0.0607	0.0599
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.028	0.1219	0.1593
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0204	0.0652	0.0852
Onchocerca volvulus		0.0541	0.317	1
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0198	0.0607	0.0599
Trypanosoma cruzi	metacaspase 5, putative	0.0118	0.0008	0.5
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Onchocerca volvulus		0.0233	0.0868	0.1749
Echinococcus multilocularis	unc 13 (munc13)	0.0233	0.0868	0.086
Entamoeba histolytica	protein kinase, putative	0.028	0.1219	1
Echinococcus granulosus	RNA directed DNA polymerase	0.0943	0.6173	0.617
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0781	0.4968	0.6494
Loa Loa (eye worm)	raf kinase	0.0198	0.0607	0.0793
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0549	0.323	0.3225
Schistosoma mansoni	rac gtpase activating protein	0.0198	0.0607	0.0599
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0198	0.0607	0.0793
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.1455	1	1
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0204	0.0652	0.0819
Echinococcus multilocularis	myotubularin protein 13	0.0198	0.0607	0.0599
Brugia malayi	Ras association domain family 1 isoform A	0.0198	0.0607	0.0763
Schistosoma mansoni	serine/threonine protein kinase	0.1455	1	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.028	0.1219	0.1593
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0204	0.0652	0.0644
Schistosoma mansoni	diacylglycerol kinase theta	0.0198	0.0607	0.0599
Schistosoma mansoni	hypothetical protein	0.0198	0.0607	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0233	0.0868	0.086
Loa Loa (eye worm)	hypothetical protein	0.0541	0.317	0.4143
Schistosoma mansoni	serine/threonine protein kinase	0.1455	1	1
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0198	0.0607	0.0793
Schistosoma mansoni	serine/threonine protein kinase	0.0204	0.0652	0.0644
Brugia malayi	Protein kinase domain containing protein	0.0204	0.0652	0.0819
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0008	0.5
Echinococcus granulosus	protein kinase c eta type	0.0198	0.0607	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0541	0.317	0.4143
Brugia malayi	diacylglycerol kinase	0.0198	0.0607	0.0763
Brugia malayi	RhoGAP domain containing protein	0.0198	0.0607	0.0763
Toxoplasma gondii	diacylglycerol kinase, putative	0.0198	0.0607	0.4945
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Echinococcus granulosus	protein kinase c iota type	0.0477	0.2696	0.269
Schistosoma mansoni	caspase-3 (C14 family)	0.0293	0.1321	0.1314
Echinococcus granulosus	serine:threonine protein kinase N2	0.028	0.1219	0.1212
Echinococcus multilocularis	caspase 3	0.0176	0.0442	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0607	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0943	0.6173	0.8069
Schistosoma mansoni	protein kinase C mu	0.0198	0.0607	0.0599
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0008	0.5
Brugia malayi	Hr1 repeat family protein	0.028	0.1219	0.1532
Entamoeba histolytica	protein kinase, putative	0.028	0.1219	1
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0204	0.0652	0.0644
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0198	0.0607	0.0599
Trypanosoma brucei	rac serine-threonine kinase, putative	0.028	0.1219	1
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0293	0.1321	0.1314
Echinococcus granulosus	protein kinase c epsilon type	0.0781	0.4968	0.4964
Schistosoma mansoni	serine/threonine protein kinase	0.028	0.1219	0.1212
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0943	0.6173	0.617
Echinococcus granulosus	caspase 2	0.0167	0.038	0.0372
Echinococcus granulosus	Rac GTPase activating protein 1	0.0198	0.0607	0.0599
Schistosoma mansoni	serine/threonine protein kinase	0.028	0.1219	0.1212
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0008	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0781	0.4968	0.4964
Brugia malayi	RhoGEF domain containing protein	0.0198	0.0607	0.0763
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0274	0.1174	0.9628
Onchocerca volvulus		0.0198	0.0607	0.0814
Brugia malayi	Protein kinase domain containing protein	0.028	0.1219	0.1532
Echinococcus granulosus	myotubularin protein 13	0.0198	0.0607	0.0599
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0275	0.1186	0.9466
Plasmodium vivax	hypothetical protein, conserved	0.0118	0.0008	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.028	0.1219	0.1212
Trichomonas vaginalis	AGC family protein kinase	0.028	0.1219	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.038	0.0496
Schistosoma mansoni	serine/threonine protein kinase	0.0204	0.0652	0.0644
Schistosoma mansoni	caspase-7 (C14 family)	0.0293	0.1321	0.1314
Leishmania major	metacaspase, putative	0.0118	0.0008	0.5
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0198	0.0607	0.0599
Echinococcus granulosus	protein kinase C gamma type	0.1257	0.8523	0.8522
Entamoeba histolytica	protein kinase, putative	0.028	0.1219	1
Brugia malayi	RhoGAP domain containing protein	0.0198	0.0607	0.0763
Brugia malayi	diacylglycerol kinase	0.0198	0.0607	0.0763
Loa Loa (eye worm)	hypothetical protein	0.082	0.5259	0.6874
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.028	0.1219	0.1593
Schistosoma mansoni	unc-13 (munc13)	0.0233	0.0868	0.086

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 425 nM	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	= 3875 nM	Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	= 4467 nM	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	= 4700 nM	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	> 50000 nM	Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941

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: CHEMBL492060

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 989958