TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.559 | Formula: C23H20N4O4S2
H donors: 0 H acceptors: 5 LogP: 1.92 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(=C1C(=O)N(c2c1cc(cc2)S(=O)(=O)N1CCSCC1)Cc1ccc(cc1)OC)C#N
InChi: 1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
InChiKey: YEEKKDMABQLVBJ-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 6, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 7, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 3, 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 3 apoptosis cysteine peptidase	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 mansoni	caspase-3 (C14 family)	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
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	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 multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	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
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %
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 7, apoptosis-related cysteine peptidase	303 aa	256 aa	37.1 %
Brugia malayi	Cell death protein 3 precursor	caspase 6, apoptosis-related cysteine peptidase	293 aa	270 aa	34.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0791	0.0749
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.0918	0.1375
Brugia malayi	RNA binding protein	0.0129	0.0918	0.0877
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0161	0.1266	0.2016
Echinococcus granulosus	methionyl tRNA synthetase cytoplasmic	0.0153	0.1176	0.3031
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.0918	0.2367
Echinococcus multilocularis	methionyl tRNA synthetase, cytoplasmic	0.0153	0.1176	0.3031
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0049	0.0045	0.0068
Schistosoma mansoni	Smad4	0.0049	0.0045	0.0068
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0791	0.0563
Plasmodium falciparum	metacaspase 1	0.0118	0.0791	0.1215
Schistosoma mansoni	hypothetical protein	0.0657	0.668	1
Echinococcus granulosus	caspase	0.0293	0.271	0.6986
Plasmodium falciparum	metacaspase-like protein	0.0118	0.0791	0.1215
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.04	0.3878	0.3851
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.04	0.3878	1
Brugia malayi	Isocitrate dehydrogenase	0.0161	0.1266	0.1226
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0045	0.0068
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0791	0.0563
Toxoplasma gondii	methionyl-tRNA synthetase	0.04	0.3878	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.0918	0.1375
Schistosoma mansoni	hypothetical protein	0.0304	0.2827	0.4232
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0161	0.1266	0.2016
Brugia malayi	methionyl-tRNA synthetase	0.0153	0.1176	0.1136
Echinococcus multilocularis	methionine tRNA synthetase	0.04	0.3878	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0657	0.668	0.6665
Trypanosoma cruzi	metacaspase 5, putative	0.0118	0.0791	0.0563
Loa Loa (eye worm)	hypothetical protein	0.005	0.005	0.0005
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.04	0.3878	1
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.0918	0.0877
Schistosoma mansoni	caspase-7 (C14 family)	0.0293	0.271	0.4056
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0161	0.1266	0.2016
Echinococcus granulosus	caspase 2	0.0167	0.1334	0.344
Brugia malayi	hypothetical protein	0.005	0.005	0.0005
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0304	0.2827	0.7289
Echinococcus granulosus	tar DNA binding protein	0.0129	0.0918	0.2367
Echinococcus granulosus	methionine tRNA synthetase	0.04	0.3878	1
Schistosoma mansoni	methionine-tRNA synthetase	0.04	0.3878	0.5806
Loa Loa (eye worm)	RNA binding protein	0.0129	0.0918	0.0877
Toxoplasma gondii	isocitrate dehydrogenase	0.0161	0.1266	0.2568
Echinococcus multilocularis	caspase	0.0293	0.271	0.6986
Echinococcus multilocularis	leucyl tRNA synthetase	0.0153	0.1176	0.3031
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.0606	0.0691
Brugia malayi	methionyl-tRNA synthetase	0.04	0.3878	0.3851
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1176	0.1136
Mycobacterium tuberculosis	Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase)	0.04	0.3878	1
Echinococcus granulosus	GPCR family 2	0.0304	0.2827	0.7289
Schistosoma mansoni	caspase-7 (C14 family)	0.0167	0.1334	0.1997
Plasmodium vivax	hypothetical protein, conserved	0.0153	0.1176	0.231
Trypanosoma cruzi	metacaspase 5, putative	0.0118	0.0791	0.0563
Echinococcus multilocularis	caspase 2	0.0167	0.1334	0.344
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0606	0.0564
Onchocerca volvulus	Cell death protein 3 homolog	0.0167	0.1334	0.364
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.0918	0.0877
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0118	0.0791	0.1215
Trypanosoma brucei	metacaspase	0.0118	0.0791	0.0563
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.0606	0.0691
Echinococcus granulosus	smad	0.0049	0.0045	0.0116
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0118	0.0791	0.1215
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0161	0.1266	0.1895
Trypanosoma brucei	metacaspase MCA2	0.0118	0.0791	0.0563
Trypanosoma brucei	metacaspase MCA3	0.0118	0.0791	0.0563
Schistosoma mansoni	hypothetical protein	0.005	0.005	0.0075
Trypanosoma brucei	Metacaspase-4	0.0118	0.0791	0.0563
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0118	0.0791	0.1215
Brugia malayi	Cell death protein 3 precursor	0.0167	0.1334	0.1295
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.0918	0.1375
Brugia malayi	TAR-binding protein	0.0129	0.0918	0.0877
Treponema pallidum	leucyl-tRNA synthetase	0.0153	0.1176	1
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0791	0.0563
Onchocerca volvulus		0.0247	0.221	0.6121
Loa Loa (eye worm)	transcription factor SMAD2	0.0723	0.7409	0.7397
Brugia malayi	MH2 domain containing protein	0.0723	0.7409	0.7397
Leishmania major	leucyl-tRNA synthetase, putative	0.0153	0.1176	0.1739
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0304	0.2827	0.7289
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0045	0.0068
Plasmodium vivax	ataxin-2 like protein, putative	0.0101	0.0606	0.0691
Loa Loa (eye worm)	hypothetical protein	0.096	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1334	0.1295
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.04	0.3878	1
Chlamydia trachomatis	methionine--tRNA ligase	0.0153	0.1176	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.005	0.005	0.013
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0049	0.0045	0.0116
Schistosoma mansoni	caspase-3 (C14 family)	0.0293	0.271	0.4056
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.0918	0.1375
Echinococcus multilocularis	Smad4	0.0049	0.0045	0.0116
Plasmodium vivax	methionine--tRNA ligase, putative	0.0153	0.1176	0.231
Brugia malayi	Latrophilin receptor protein 2	0.0304	0.2827	0.2794
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.0363	0.0937
Trypanosoma brucei	metacaspase 5, putative	0.0118	0.0791	0.0563
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.0363	0.0544
Echinococcus multilocularis	caspase 3	0.0176	0.1426	0.3676
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.096	1	1
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0045	0.0068
Plasmodium vivax	methionine--tRNA ligase, putative	0.04	0.3878	1
Leishmania major	methionyl-tRNA synthetase, putative	0.04	0.3878	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.0363	0.0937
Brugia malayi	hypothetical protein	0.0065	0.0217	0.0172
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0304	0.2827	0.7289
Echinococcus granulosus	caspase 8	0.0118	0.0791	0.2039
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.0068	0.0176
Plasmodium vivax	hypothetical protein, conserved	0.0118	0.0791	0.1215
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0153	0.1176	0.5
Treponema pallidum	methionyl-tRNA synthetase	0.0153	0.1176	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1176	0.1136
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0161	0.1266	0.3264
Echinococcus multilocularis	isocitrate dehydrogenase	0.0161	0.1266	0.3264
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0373	0.3578	1
Giardia lamblia	Methionyl-tRNA synthetase	0.04	0.3878	1
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.0068	0.0176
Schistosoma mansoni	methionine-tRNA synthetase	0.0153	0.1176	0.176
Loa Loa (eye worm)	hypothetical protein	0.0304	0.2827	0.2794
Brugia malayi	hypothetical protein	0.0101	0.0606	0.0564
Mycobacterium ulcerans	leucyl-tRNA synthetase	0.0153	0.1176	0.231
Plasmodium vivax	metacaspase 1, putative	0.0118	0.0791	0.1215
Toxoplasma gondii	tRNA ligases class I (M) protein	0.0153	0.1176	0.231
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0304	0.2827	0.2794
Brugia malayi	N-terminal motif family protein	0.0373	0.3578	0.3549
Brugia malayi	Calcitonin receptor-like protein seb-1	0.096	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0363	0.032
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0304	0.2827	0.7289
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0161	0.1266	0.3264
Leishmania major	metacaspase, putative	0.0118	0.0791	0.0563
Toxoplasma gondii	LsmAD domain-containing protein	0.0101	0.0606	0.0691
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0161	0.1266	0.3144
Loa Loa (eye worm)	MH2 domain-containing protein	0.0723	0.7409	0.7397
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.04	0.3878	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.0363	0.0775
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0049	0.0045	0.0116
Echinococcus multilocularis	apoptotic protease activating factor 1	0.005	0.005	0.013
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0293	0.271	0.6986
Schistosoma mansoni	hypothetical protein	0.0304	0.2827	0.4232
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0161	0.1266	0.2016
Schistosoma mansoni	hypothetical protein	0.0304	0.2827	0.4232
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0293	0.271	0.6986
Brugia malayi	protein ZK524.3	0.0153	0.1176	0.1136
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.0918	0.1375
Echinococcus multilocularis	caspase 8	0.0118	0.0791	0.2039
Loa Loa (eye worm)	hypothetical protein	0.0373	0.3578	0.3549
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0161	0.1266	0.2016
Chlamydia trachomatis	leucine--tRNA ligase	0.0153	0.1176	1
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.04	0.3878	1
Wolbachia endosymbiont of Brugia malayi	leucyl-tRNA synthetase	0.0153	0.1176	0.231
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0161	0.1266	0.2568
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0161	0.1266	0.1226
Brugia malayi	isocitrate dehydrogenase	0.0161	0.1266	0.1226
Toxoplasma gondii	isocitrate dehydrogenase	0.0161	0.1266	0.2568
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.04	0.3878	1
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.0247	0.221	0.2174
Echinococcus multilocularis	GPCR, family 2	0.0304	0.2827	0.7289
Trypanosoma cruzi	metacaspase, putative	0.0118	0.0791	0.0563
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0161	0.1266	0.3264
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1176	0.1136
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0161	0.1266	0.2568
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0049	0.0045	0.0116
Plasmodium falciparum	methionine--tRNA ligase	0.04	0.3878	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0161	0.1266	0.3264
Schistosoma mansoni	hypothetical protein	0.0304	0.2827	0.4232
Echinococcus multilocularis	smad	0.0049	0.0045	0.0116
Plasmodium falciparum	methionine--tRNA ligase, putative	0.0153	0.1176	0.231
Brugia malayi	Probable ClpP-like protease	0.0078	0.0363	0.032
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.0918	0.0877
Schistosoma mansoni	leucyl-tRNA synthetase	0.0153	0.1176	0.176
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0161	0.1266	0.3264
Echinococcus granulosus	Smad4	0.0049	0.0045	0.0116
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0118	0.0791	0.1184
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0118	0.0791	0.0749
Echinococcus granulosus	mothers against decapentaplegic 5	0.0049	0.0045	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0657	0.668	0.6665
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0304	0.2827	0.2794
Schistosoma mansoni	smad	0.0049	0.0045	0.0068
Echinococcus granulosus	caspase 3	0.0176	0.1426	0.3676

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 188 nM	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	= 1672 nM	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	= 1893 nM	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay	ChEMBL.	19326941
IC50 (binding)	= 4300 nM	Inhibition of human recombinant caspase 1 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: CHEMBL490850

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 995316