TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 246.282 | Formula: C13H10O3S
H donors: 1 H acceptors: 3 LogP: 2.81 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O/C(=C/1\C(=O)C=C(C1=O)C)/C=C/c1cccs1
InChi: 1S/C13H10O3S/c1-8-7-11(15)12(13(8)16)10(14)5-4-9-3-2-6-17-9/h2-7,14H,1H3/b5-4+,12-10+
InChiKey: ORVBQHHHWLSBQK-JOKBTEAVSA-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

No curated genes were found associated with this compound

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
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0073	1	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	1	1
Echinococcus granulosus	dna polymerase kappa	0.0045	0.5538	0.5538
Brugia malayi	ImpB/MucB/SamB family protein	0.0016	0.0781	0.0781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.5027	0.5027
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.4628	0.4628
Schistosoma mansoni	DNA polymerase eta	0.0016	0.0781	0.0781
Echinococcus multilocularis	dna polymerase eta	0.0016	0.0781	0.0781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.3752	0.3223
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0016	0.0781	0.0781
Trichomonas vaginalis	DNA polymerase eta, putative	0.0045	0.5538	0.5
Onchocerca volvulus		0.0011	0	0.5
Entamoeba histolytica	hypothetical protein	0.004	0.4628	0.4172
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.5027	0.5027
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.5538	0.5538
Brugia malayi	polk-prov protein	0.0034	0.3752	0.3752
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0012	0.0176	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0	0.5
Leishmania major	DNA polymerase kappa, putative	0.0023	0.1961	0.128
Schistosoma mansoni	hypothetical protein	0.0057	0.7443	0.7443
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0016	0.0781	0.0781
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0073	1	1
Brugia malayi	hypothetical protein	0.004	0.4628	0.4628
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.3752	0.3223
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0016	0.0781	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0034	0.3752	0.3752
Giardia lamblia	DINP protein human, muc B family	0.0023	0.1961	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.1961	0.128
Mycobacterium ulcerans	DNA polymerase IV	0.0045	0.5538	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Brugia malayi	ImpB/MucB/SamB family protein	0.0016	0.0781	0.0781
Entamoeba histolytica	hypothetical protein	0.004	0.4628	0.4172
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.1961	0.128
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0073	1	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0073	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.1158	0.0408
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0073	1	1
Echinococcus granulosus	dna polymerase eta	0.0016	0.0781	0.0781
Trypanosoma brucei	unspecified product	0.0038	0.4358	0.3879
Entamoeba histolytica	hypothetical protein	0.004	0.4628	0.4172
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0073	1	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0045	0.5538	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.4358	0.3879
Schistosoma mansoni	hypothetical protein	0.004	0.4628	0.4628
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0016	0.0781	0.0781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.1158	0.0408
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.1158	0.0408
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Entamoeba histolytica	hypothetical protein	0.004	0.4628	0.4172
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.4628	0.4628
Mycobacterium ulcerans	DNA polymerase IV	0.0045	0.5538	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.4628	0.4628
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.1961	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.5538	0.516
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0781	0.0781
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.5538	0.516
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0016	0.0781	0.0781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.5538	0.516

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 20 ug ml-1	Antifungal activity against Candida albicans ATCC 90028	ChEMBL.	17181171
IC50 (functional)	> 20 ug ml-1	Antifungal activity against Cryptococcus neoformans ATCC 90113	ChEMBL.	17181171
IC50 (functional)	> 20 ug ml-1	Antifungal activity against Aspergillus fumigatus ATCC 90906	ChEMBL.	17181171
IC50 (functional)	> 20 ug ml-1	Antifungal activity against Candida albicans ATCC 90028	ChEMBL.	17181171
IC50 (functional)	> 20 ug ml-1	Antifungal activity against Cryptococcus neoformans ATCC 90113	ChEMBL.	17181171

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: CHEMBL218198

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 410793