TDR Targets

Basic information

Technical information

TDR Targets ID: 174539
Name: 3-amino-4-keto-6-(4-nitrophenyl)thieno[3,2-c] pyran-2-carboxylic acid ethyl ester
MW: 360.341 | Formula: C16H12N2O6S
H donors: 1 H acceptors: 4 LogP: 3.51 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C16H12N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-3-5-9(6-4-8)18(21)22/h3-7H,2,17H2,1H3
InChiKey: ZPWAMRAWYYYTNB-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

3-amino-4-keto-6-(4-nitrophenyl)thieno[4,5-c]pyran-2-carboxylic acid ethyl ester
3-amino-6-(4-nitrophenyl)-4-oxo-2-thieno[3,2-c]pyrancarboxylic acid ethyl ester
3-amino-6-(4-nitrophenyl)-4-oxo-2-thieno[4,5-c]pyrancarboxylic acid ethyl ester
AIDS-084947
AIDS084947
ethyl 3-amino-6-(4-nitrophenyl)-4-oxothieno[3,2-c]pyran-2-carboxylate
ethyl 3-amino-6-(4-nitrophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate
ethyl 3-amino-6-(4-nitrophenyl)-4-oxothieno[4,5-c]pyran-2-carboxylate
ethyl 3-amino-6-(4-nitrophenyl)-4-oxo-thieno[4,5-c]pyran-2-carboxylate
Ethyl 3-amino-6-(4-nitrophenyl)-4-oxothiopheno[4,5-c]2H-pyran-2-carboxylate
ethyl 3-azanyl-6-(4-nitrophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate

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
Schistosoma mansoni	cytochrome P450 reductase	0.0187	0.0654	0.0654
Loa Loa (eye worm)	hypothetical protein	0.0544	0.3142	0.3032
Echinococcus granulosus	zinc finger protein Ran binding	0.0544	0.3142	0.3032
Schistosoma mansoni	RNA binding protein	0.0544	0.3142	0.3142
Trichomonas vaginalis	sulfite reductase, putative	0.0187	0.0654	0.0156
Schistosoma mansoni	zinc finger protein	0.0544	0.3142	0.3142
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0544	0.3142	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0544	0.3142	1
Schistosoma mansoni	brg-1 associated factor	0.1529	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0544	0.3142	0.3032
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0544	0.3142	0.3032
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0544	0.3142	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0544	0.3142	1
Leishmania major	hypothetical protein, conserved	0.0544	0.3142	1
Loa Loa (eye worm)	hypothetical protein	0.0544	0.3142	0.3032
Toxoplasma gondii	ran binding protein	0.0544	0.3142	0.3142
Echinococcus multilocularis	tumor protein p63	0.1417	0.9222	0.921
Echinococcus granulosus	tumor protein p63	0.1417	0.9222	0.921
Echinococcus multilocularis	SWI:SNF matrix associated	0.1529	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.1529	1	1
Brugia malayi	YY1-associated factor 2	0.0544	0.3142	0.3032
Loa Loa (eye worm)	hypothetical protein	0.0207	0.08	0.0652
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0187	0.0654	0.056
Echinococcus granulosus	Zinc finger RanBP2 type	0.0544	0.3142	0.3032
Echinococcus multilocularis	SWI:SNF matrix associated	0.1529	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0187	0.0654	0.0505
Plasmodium vivax	hypothetical protein, conserved	0.1529	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0544	0.3142	1
Giardia lamblia	Hypothetical protein	0.0165	0.0507	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0544	0.3142	0.3032
Echinococcus multilocularis	ring and YY1 binding protein	0.0544	0.3142	0.3032
Leishmania major	p450 reductase, putative	0.0187	0.0654	0.056
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1529	1	1
Schistosoma mansoni	cellular tumor antigen P53	0.0207	0.08	0.08
Loa Loa (eye worm)	brahma associated protein	0.1529	1	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0544	0.3142	0.3032
Trypanosoma cruzi	hypothetical protein, conserved	0.0544	0.3142	1
Chlamydia trachomatis	SWIB complex protein	0.1529	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0544	0.3142	0.3032
Onchocerca volvulus		0.0544	0.3142	0.2546
Schistosoma mansoni	fusion	0.0544	0.3142	0.3142
Giardia lamblia	Nitric oxide synthase, inducible	0.0165	0.0507	0.5
Onchocerca volvulus		0.1529	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1529	1	1
Schistosoma mansoni	hypothetical protein	0.0544	0.3142	0.3142
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0187	0.0654	0.0505
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0544	0.3142	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0544	0.3142	1
Schistosoma mansoni	hypothetical protein	0.1529	1	1
Schistosoma mansoni	hypothetical protein	0.1529	1	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0544	0.3142	0.3032
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0544	0.3142	1
Leishmania major	hypothetical protein, conserved	0.0544	0.3142	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0187	0.0654	0.5
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0544	0.3142	0.2662
Trypanosoma cruzi	WLM domain containing protein, putative	0.0544	0.3142	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0544	0.3142	0.2546
Trypanosoma brucei	hypothetical protein, conserved	0.0544	0.3142	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0187	0.0654	0.0505
Schistosoma mansoni	hypothetical protein	0.1529	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1529	1	1
Leishmania major	hypothetical protein, conserved	0.0544	0.3142	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1529	1	1
Onchocerca volvulus		0.0544	0.3142	0.2546
Leishmania major	hypothetical protein, conserved	0.0544	0.3142	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0187	0.0654	0.0505
Trypanosoma brucei	hypothetical protein, conserved	0.0544	0.3142	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0187	0.0654	0.0505
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0094	0.001	0.001
Schistosoma mansoni	TRABID protein (C64 family)	0.0544	0.3142	0.3142
Onchocerca volvulus		0.0544	0.3142	0.2546
Brugia malayi	flavodoxin family protein	0.0187	0.0654	0.0505
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1529	1	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0544	0.3142	0.3142
Trypanosoma cruzi	hypothetical protein, conserved	0.0544	0.3142	1
Brugia malayi	FAD binding domain containing protein	0.0187	0.0654	0.0505
Brugia malayi	SWIB/MDM2 domain containing protein	0.1529	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1529	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1529	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1529	1	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0187	0.0654	0.0156
Onchocerca volvulus		0.0544	0.3142	0.2546
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0654	0.0505
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0544	0.3142	0.3032
Loa Loa (eye worm)	hypothetical protein	0.0544	0.3142	0.3032
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1529	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0544	0.3142	0.3032
Trypanosoma cruzi	hypothetical protein, conserved	0.0544	0.3142	1
Loa Loa (eye worm)	hypothetical protein	0.0544	0.3142	0.3032
Echinococcus granulosus	SWI:SNF matrix associated	0.1529	1	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0544	0.3142	0.3032
Loa Loa (eye worm)	hypothetical protein	0.0544	0.3142	0.3032
Leishmania major	hypothetical protein, conserved	0.0544	0.3142	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0115	0.0158	0.0158
Brugia malayi	brahma associated protein 60 kDa	0.1529	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1529	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Growth inhibition (functional)	= 20 %	An vitro anti-leishmanial activity against Leishmania donovani promastigotes (25 microM)	ChEMBL.	No reference
Growth inhibition (functional)	= 20 %	An vitro anti-leishmanial activity against Leishmania donovani promastigotes (25 microM)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Antifungal activity against Aspergillus fumigatus (AF-27)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Antifungal activity against Candida albicans (SKF)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Atifungal activity against Cryptococcus neoformans (CN-17)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	In vitro for antifungal activity against Sporothrix schenck ii (SS-1)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	In vitro for antifungal activity against Trichophyton mentagrophytes (A-280)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Antifungal activity against Candida albicans (SKF)	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Atifungal activity against Cryptococcus neoformans (CN-17)	ChEMBL.	No reference

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: CHEMBL107175
PubChem: 474814

Bibliographic References

No literature references available for this target.

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Detailed information for compound 174539