TDR Targets

Basic information

Technical information

TDR Targets ID: 791639
Name: 2-[4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)bu tanoylamino]-4,5,6,7-tetrahydro-1-benzothioph ene-3-carboxamide
MW: 470.341 | Formula: C17H20BrN5O4S
H donors: 2 H acceptors: 5 LogP: 3.25 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1sc2c(c1C(=O)N)CCCC2)CCCn1nc(c(c1C)Br)[N+](=O)[O-]
InChi: 1S/C17H20BrN5O4S/c1-9-14(18)16(23(26)27)21-22(9)8-4-7-12(24)20-17-13(15(19)25)10-5-2-3-6-11(10)28-17/h2-8H2,1H3,(H2,19,25)(H,20,24)
InChiKey: QKXBQOUZGLVGTK-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

2-[4-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
2-[[4-(4-bromo-5-methyl-3-nitro-1-pyrazolyl)-1-oxobutyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
2-[4-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
EU-0057351

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
Trichomonas vaginalis	CAMK family protein kinase	0.0056	0.0457	0.1401
Loa Loa (eye worm)	glutaminase	0.0328	0.3264	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0475	0.1432
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.063	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0078	0.0687	0.2082
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0172	0.1583
Brugia malayi	Muscleblind-like protein	0.0179	0.1728	0.5282
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0172	0.1638
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0097	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.1993	0.2347
Brugia malayi	metabotropic glutamate receptor type 2	0.0038	0.0272	0.0808
Loa Loa (eye worm)	glutaminase 2	0.0328	0.3264	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.063	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0874	0.2656
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0172	0.0234
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0113	0.1048	0.1175
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0172	0.1638
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0097	0.022
Echinococcus multilocularis	muscleblind protein 1	0.0179	0.1728	0.1728
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.063	0.1682
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0113	0.1048	0.3192
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0066	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0172	0.0499
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0097	0.0109
Onchocerca volvulus		0.0028	0.0172	0.1563
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.002	0.0085	0.0234
Mycobacterium ulcerans	glutaminase	0.0328	0.3264	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0097	0.0271
Brugia malayi	glutaminase DH11.1	0.0328	0.3264	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0038	0.0272	0.0321
Brugia malayi	serine/threonine-protein kinase plk-2	0.0113	0.1048	0.3192
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0071	0.0611	0.1848
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0172	0.0234
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0172	0.1638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.063	0.0707
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1368	0.4176
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0113	0.1048	1
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0663	0.2007
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.8492	0.9522
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0172	0.0234
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0172	0.0234
Echinococcus granulosus	survival motor neuron protein 1	0.0283	0.2807	0.3147
Trypanosoma cruzi	polo-like protein kinase, putative	0.0113	0.1048	0.5
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0475	0.056
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0172	0.0234
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.063	0.063
Trypanosoma brucei	polo-like protein kinase	0.0113	0.1048	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0663	0.078
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.002	0.0085	0.0234
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0663	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0172	0.0499
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.063	0.1682
Onchocerca volvulus		0.0058	0.0475	0.4488
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Schistosoma mansoni	hypothetical protein	0.0013	0.0009	0.0011
Schistosoma mansoni	glutaminase	0.0328	0.3264	0.3843
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0113	0.1048	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0172	0.0234
Echinococcus multilocularis	muscleblind protein	0.0179	0.1728	0.1728
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0172	0.0499
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0096	0.0874	0.098
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0663	0.078
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0097	0.0271
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0172	0.0234
Brugia malayi	MH2 domain containing protein	0.0144	0.1368	0.4176
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0097	0.0271
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.063	0.1682
Brugia malayi	RNA binding protein	0.0076	0.0663	0.2007
Loa Loa (eye worm)	hypothetical protein	0.002	0.0085	0.0234
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.063	0.0742
Loa Loa (eye worm)	glutamate receptor	0.0031	0.0196	0.0574
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0172	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.063	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1728	0.5282
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0172	0.5
Plasmodium falciparum	sortilin	0.0875	0.8918	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0089	0.0798	0.0939
Schistosoma mansoni	hypothetical protein	0.0214	0.2094	0.2466
Schistosoma mansoni	hypothetical protein	0.0214	0.2094	0.2466
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Brugia malayi	TAR-binding protein	0.0076	0.0663	0.2007
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0663	0.2007
Echinococcus multilocularis	survival motor neuron protein 1	0.0283	0.2807	0.2807
Trypanosoma cruzi	polo-like protein kinase, putative	0.0113	0.1048	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0663	0.078
Schistosoma mansoni	hypothetical protein	0.0205	0.1993	0.2347
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0113	0.1048	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0663	0.078
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0097	0.0271
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0096	0.0874	0.0874
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0663	0.078
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0663	0.2007
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.8492	0.8492
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0097	0.0109
Onchocerca volvulus		0.0013	0.0012	0.003
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0097	0.0271
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0172	0.0499
Echinococcus multilocularis	geminin	0.0205	0.1993	0.1993
Giardia lamblia	Kinase, PLK	0.0113	0.1048	1
Trichomonas vaginalis	CAMK family protein kinase	0.0056	0.0457	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1728	0.5282
Trichomonas vaginalis	glutaminase, putative	0.0328	0.3264	1
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0013	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0283	0.2807	0.8596
Schistosoma mansoni	hypothetical protein	0.0255	0.2515	0.2962
Schistosoma mansoni	hypothetical protein	0.0058	0.0475	0.056
Brugia malayi	Receptor family ligand binding region containing protein	0.002	0.0085	0.0234
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.063	0.5231
Schistosoma mansoni	serine/threonine protein kinase	0.0113	0.1048	0.1234
Schistosoma mansoni	metabotropic glutamate receptor	0.0066	0.0556	0.0654
Echinococcus granulosus	muscleblind protein	0.0179	0.1728	0.1938
Loa Loa (eye worm)	glutamate receptor	0.0078	0.0687	0.2082
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Schistosoma mansoni	kinase	0.0058	0.0473	0.0557
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1368	0.4176
Echinococcus granulosus	geminin	0.0205	0.1993	0.2235
Echinococcus multilocularis	sortilin	0.0875	0.8918	0.8918
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0066	0.0556	0.0623
Trichomonas vaginalis	CAMK family protein kinase	0.0113	0.1048	0.3211
Echinococcus granulosus	sortilin	0.0875	0.8918	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0113	0.1048	0.1048
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0663	0.0663
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0172	0.0234
Schistosoma mansoni	sortilin	0.0619	0.6281	0.7396
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0172	0.1583
Echinococcus granulosus	GPCR family 3 C terminal	0.0013	0.0009	0.001
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0172	0.0499
Brugia malayi	hypothetical protein	0.0283	0.2807	0.8596
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0663	0.2007
Toxoplasma gondii	sortilin, putative	0.0875	0.8918	1
Plasmodium vivax	sortilin, putative	0.0875	0.8918	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.8492	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0172	0.0499

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 791639