TDR Targets

Basic information

Technical information

TDR Targets ID: 795249
Name: ethyl 2-[4-(4-bromo-5-methyl-3-nitropyrazol-1 -yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzo thiophene-3-carboxylate
MW: 499.379 | Formula: C19H23BrN4O5S
H donors: 1 H acceptors: 5 LogP: 4.6 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(NC(=O)CCCn2nc(c(c2C)Br)[N+](=O)[O-])sc2c1CCCC2
InChi: 1S/C19H23BrN4O5S/c1-3-29-19(26)15-12-7-4-5-8-13(12)30-18(15)21-14(25)9-6-10-23-11(2)16(20)17(22-23)24(27)28/h3-10H2,1-2H3,(H,21,25)
InChiKey: WVFRQGDGTNARND-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

ethyl 2-[4-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
2-[[4-(4-bromo-5-methyl-3-nitro-1-pyrazolyl)-1-oxobutyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
2-[4-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
ethyl 2-[4-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
EU-0090537

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
Onchocerca volvulus	Pyruvate kinase homolog	0.0032	0.3101	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.1895	0.1895
Entamoeba histolytica	pyruvate kinase, putative	0.0023	0.1915	0.9735
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.1895	0.6113
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1967	0.6344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	1	1
Plasmodium vivax	pyruvate kinase 2, putative	0.0017	0.1194	0.3849
Loa Loa (eye worm)	hypothetical protein	0.0032	0.3101	0.3101
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.3101	0.3101
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0032	0.3101	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0023	0.1915	0.1915
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.1895	0.1895
Chlamydia trachomatis	pyruvate kinase	0.0032	0.3101	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1263	0.1263
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.6722	0.6722
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.3101	0.3101
Schistosoma mansoni	ap endonuclease	0.0022	0.1895	0.1895
Echinococcus multilocularis	pyruvate kinase	0.0032	0.3101	0.3101
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.6722	0.6722
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0032	0.3101	0.3101
Schistosoma mansoni	pyruvate kinase	0.0017	0.1194	0.1194
Echinococcus granulosus	pyruvate kinase	0.0017	0.1194	0.1194
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.1895	0.6113
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.1263	0.4074
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.6722	0.6722
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.6722	0.6722
Trypanosoma brucei	pyruvate kinase 1	0.0032	0.3101	1
Echinococcus granulosus	pyruvate kinase	0.0032	0.3101	0.3101
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.115	0.3707
Loa Loa (eye worm)	pyruvate kinase	0.0007	0.0008	0.0008
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.1967	0.6344
Echinococcus multilocularis	pyruvate kinase	0.0032	0.3101	0.3101
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1967	0.6344
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1967	0.6344
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.6722	0.6722
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.1895	0.6113
Loa Loa (eye worm)	RNA binding protein	0.0062	0.6722	0.6722
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.1895	0.6113
Mycobacterium ulcerans	pyruvate kinase	0.0032	0.3101	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.1895	0.1895
Mycobacterium ulcerans	hypothetical protein	0.0023	0.1967	0.6344
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.1263	0.4074
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.6722	0.6722
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.6722	0.6722
Echinococcus multilocularis	pyruvate kinase	0.0017	0.1194	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1915	0.1915
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.1263	0.4074
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.1967	0.6344
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.115	0.3707
Leishmania major	pyruvate kinase	0.0032	0.3101	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1967	0.1967
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.1895	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.1967	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1967	0.1967
Toxoplasma gondii	pyruvate kinase PyK1	0.0032	0.3101	1
Echinococcus granulosus	pyruvate kinase	0.0017	0.1194	0.1194
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.1895	0.1895
Plasmodium vivax	pyruvate kinase, putative	0.0032	0.3101	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0032	0.3101	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.1967	0.6344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	1	1
Trypanosoma brucei	pyruvate kinase 1, putative	0.0032	0.3101	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1967	0.6344
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	1	1
Giardia lamblia	Pyruvate kinase	0.0032	0.3101	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.6722	0.6722
Leishmania major	pyruvate kinase	0.0032	0.3101	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.1895	0.368
Echinococcus multilocularis	pyruvate kinase	0.0026	0.2275	0.2275
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.6722	0.6722
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.1967	0.6344
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1967	0.1967
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.1895	0.9635
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1263	0.1263
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1967	0.1967
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1967	0.1967
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.1263	0.4074
Onchocerca volvulus		0.0023	0.1967	0.6344
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.1895	0.6113
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.1895	0.6113
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.1967	0.6344
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.1967	1
Brugia malayi	pyruvate kinase, muscle isozyme	0.0007	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1263	0.1263
Trichomonas vaginalis	pyruvate kinase, putative	0.0032	0.3101	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0032	0.3101	1
Schistosoma mansoni	pyruvate kinase	0.0032	0.3101	0.3101
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1967	0.6344
Brugia malayi	TAR-binding protein	0.0062	0.6722	0.6722
Brugia malayi	pyruvate kinase	0.0007	0.0008	0.0008
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0032	0.3101	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.1967	0.6344
Schistosoma mansoni	ap endonuclease	0.0022	0.1895	0.1895
Plasmodium falciparum	pyruvate kinase	0.0032	0.3101	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1967	0.1967
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.115	0.3707
Toxoplasma gondii	exonuclease III APE	0.0022	0.1895	0.6113
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.1967	1
Echinococcus multilocularis	pyruvate kinase	0.0017	0.1194	0.1194
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.3101	0.3101
Brugia malayi	RNA binding protein	0.0062	0.6722	0.6722
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1263	0.1263
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.1967	0.6344
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.115	0.3707
Echinococcus granulosus	pyruvate kinase	0.0032	0.3101	0.3101
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0.1895	0.6113
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.1967	0.6344
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0032	0.3101	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	1	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.1895	0.5
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0022	0.1895	0.6113
Trichomonas vaginalis	pyruvate kinase, putative	0.0032	0.3101	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.1895	0.6113
Plasmodium falciparum	pyruvate kinase 2	0.0017	0.1194	0.3849
Echinococcus granulosus	pyruvate kinase	0.0017	0.1194	0.1194
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0022	0.1895	0.6113
Toxoplasma gondii	pyruvate kinase PyKII	0.0017	0.1194	0.3849
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.6722	0.6722
Schistosoma mansoni	pyruvate kinase	0.0032	0.3101	0.3101
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1967	0.6344
Onchocerca volvulus	Pyruvate kinase homolog	0.0032	0.3101	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1263	0.1263
Echinococcus multilocularis	pyruvate kinase	0.0017	0.1194	0.1194
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.001	0.0368	0.0368
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0032	0.3101	0.3101

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 795249