TDR Targets

Basic information

Technical information

TDR Targets ID: 254294
Name: 2-hydroxy-5-[[5-[[(2S)-4-hydroxy-1,4-dioxobut an-2-yl]carbamoyl]thiophen-3-yl]methylsulfamo yl]benzoic acid
MW: 456.447 | Formula: C17H16N2O9S2
H donors: 5 H acceptors: 9 LogP: 0.46 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C[C@@H](NC(=O)c1scc(c1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)CC(=O)O
InChi: 1S/C17H16N2O9S2/c20-7-10(4-15(22)23)19-16(24)14-3-9(8-29-14)6-18-30(27,28)11-1-2-13(21)12(5-11)17(25)26/h1-3,5,7-8,10,18,21H,4,6H2,(H,19,24)(H,22,23)(H,25,26)/t10-/m0/s1
InChiKey: XTYAXJSXJWVVFZ-JTQLQIEISA-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

5-[[5-[[(1S)-1-formyl-3-hydroxy-3-oxo-propyl]carbamoyl]-3-thienyl]methylsulfamoyl]-2-hydroxy-benzoic acid
5-[[5-[[[(1S)-1-formyl-3-hydroxy-3-oxopropyl]amino]-oxomethyl]-3-thienyl]methylsulfamoyl]-2-hydroxybenzoic acid
2-hydroxy-5-[[5-[[(2S)-4-hydroxy-1,4-dioxo-butan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]benzoic acid
5-[[5-[[(1S)-1-formyl-3-hydroxy-3-keto-propyl]carbamoyl]-3-thienyl]methylsulfamoyl]-2-hydroxy-benzoic acid
Inhibitor 68a

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	caspase 3, 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 multilocularis	caspase 3	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
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	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-3 (C14 family)	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	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
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	caspase 8	0.0032	0.0304	0.0304
Trypanosoma cruzi	metacaspase 5, putative	0.0032	0.0304	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Schistosoma mansoni	caspase-7 (C14 family)	0.012	0.3113	0.6387
Brugia malayi	PAS domain containing protein	0.006	0.1208	0.4126
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Schistosoma mansoni	aryl hydrocarbon receptor	0.0175	0.4874	1
Trypanosoma cruzi	metacaspase, putative	0.0032	0.0304	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Schistosoma mansoni	hypothetical protein	0.003	0.0224	0.0459
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Trypanosoma brucei	metacaspase MCA2	0.0032	0.0304	0.5
Echinococcus multilocularis	tumor protein p63	0.0335	1	1
Trypanosoma brucei	Metacaspase-4	0.0032	0.0304	0.5
Trypanosoma cruzi	metacaspase 5, putative	0.0032	0.0304	1
Echinococcus granulosus	tissue type plasminogen activator	0.003	0.0224	0.0224
Onchocerca volvulus	Cell death protein 3 homolog	0.0032	0.0304	0.0886
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.012	0.3128	0.3128
Toxoplasma gondii	PAN domain-containing protein	0.0293	0.8663	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.042	0.5
Brugia malayi	Cell death protein 3 precursor	0.0032	0.0304	0.1037
Echinococcus multilocularis	caspase 2	0.0032	0.0304	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0304	0.0886
Schistosoma mansoni	caspase-7 (C14 family)	0.0032	0.0304	0.0623
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0304	0.0886
Echinococcus granulosus	caspase 2	0.0032	0.0304	0.0304
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.042	0.042
Trypanosoma cruzi	metacaspase, putative	0.0032	0.0304	1
Entamoeba histolytica	hypothetical protein	0.0036	0.042	0.5
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0073	0.1615	0.1615
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0108	0.2747	0.2747
Loa Loa (eye worm)	hypothetical protein	0.003	0.0224	0.0652
Echinococcus multilocularis	aryl hydrocarbon receptor	0.013	0.3446	0.3446
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0304	0.5
Brugia malayi	hypothetical protein	0.0036	0.042	0.1435
Brugia malayi	Protein kinase domain containing protein	0.003	0.0224	0.0764
Echinococcus multilocularis	caspase 3	0.0088	0.2088	0.2088
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0032	0.0304	0.0095
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0304	0.5
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0032	0.0304	0.0623
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0848	0.2472
Echinococcus granulosus	caspase	0.012	0.3113	0.3113
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.042	0.0862
Mycobacterium ulcerans	putative regulatory protein	0.0045	0.0706	0.5
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0032	0.0304	0.0095
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0304	1
Onchocerca volvulus		0.013	0.3429	1
Onchocerca volvulus		0.0049	0.0848	0.2472
Schistosoma mansoni	hypothetical protein	0.0036	0.042	0.0862
Plasmodium falciparum	metacaspase-like protein	0.0032	0.0304	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0032	0.0304	0.0095
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0848	0.1739
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0304	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.003	0.0224	0.0652
Echinococcus granulosus	caspase 3	0.0088	0.2088	0.2088
Plasmodium vivax	metacaspase 1, putative	0.0032	0.0304	1
Echinococcus multilocularis	transfer RNA-Lys	0.0045	0.0706	0.0706
Brugia malayi	bHLH-PAS transcription factor	0.0045	0.0706	0.2413
Trypanosoma cruzi	metacaspase, putative	0.0032	0.0304	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Brugia malayi	Kringle domain containing protein	0.003	0.0224	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0114	0.2928	0.8538
Trypanosoma brucei	metacaspase 5, putative	0.0032	0.0304	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.2945	0.8586
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Onchocerca volvulus		0.003	0.0224	0.0652
Trypanosoma brucei	metacaspase MCA3	0.0032	0.0304	0.5
Echinococcus granulosus	aryl hydrocarbon receptor	0.013	0.3446	0.3446
Schistosoma mansoni	retinoic acid receptor RXR	0.012	0.3128	0.6418
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.012	0.3113	0.3113
Schistosoma mansoni	caspase-3 (C14 family)	0.012	0.3113	0.6387
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0073	0.1615	0.1615
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0304	0.5
Loa Loa (eye worm)	hypothetical protein	0.013	0.3429	1
Plasmodium falciparum	metacaspase 1	0.0032	0.0304	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0032	0.0304	0.1037
Echinococcus multilocularis	caspase 8	0.0032	0.0304	0.0304
Leishmania major	metacaspase, putative	0.0032	0.0304	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.012	0.3113	0.3113
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0114	0.2928	1
Toxoplasma gondii	PAN domain-containing protein	0.0293	0.8663	1
Echinococcus granulosus	single minded 2	0.0045	0.0706	0.0706
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0304	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.042	0.5
Trypanosoma cruzi	metacaspase, putative	0.0032	0.0304	1
Onchocerca volvulus		0.0045	0.0723	0.2109
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.042	0.042
Schistosoma mansoni	single-minded	0.006	0.1208	0.2478
Echinococcus multilocularis	tissue type plasminogen activator	0.003	0.0224	0.0224
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0032	0.0304	0.5
Echinococcus multilocularis	caspase	0.012	0.3113	0.3113
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0304	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.042	0.5
Trypanosoma brucei	metacaspase	0.0032	0.0304	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4 uM	Inhibitory activity against Caspase-3	ChEMBL.	12408711
Ki (binding)	= 4 uM	Inhibitory activity against Caspase-3	ChEMBL.	12408711

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

PubChem: 5327328

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 254294