TDR Targets

Basic information

Technical information

TDR Targets ID: 1548358
Name: 2-[[2-[4-[2-(trifluoromethyl)phenyl]sulfonylp iperazin-1-yl]acetyl]amino]thiophene-3-carbox amide
MW: 476.493 | Formula: C18H19F3N4O4S2
H donors: 2 H acceptors: 4 LogP: 2.11 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1sccc1C(=O)N)CN1CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F
InChi: 1S/C18H19F3N4O4S2/c19-18(20,21)13-3-1-2-4-14(13)31(28,29)25-8-6-24(7-9-25)11-15(26)23-17-12(16(22)27)5-10-30-17/h1-5,10H,6-9,11H2,(H2,22,27)(H,23,26)
InChiKey: AAAZRMGPBSWFDK-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-[[1-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1-piperazinyl]ethyl]amino]-3-thiophenecarboxamide
2-[2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanoylamino]thiophene-3-carboxamide
T5432111

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
Echinococcus granulosus	dna polymerase eta	0.0046	0.0837	0.3192
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0549	0.061
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0549	0.061
Trypanosoma cruzi	DNA polymerase eta, putative	0.0046	0.0837	0.0837
Mycobacterium ulcerans	glutaminase	0.0303	0.8991	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.3423	0.3808
Schistosoma mansoni	glutaminase	0.0303	0.8991	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0549	0.061
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0549	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0549	0.061
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0047	0.0861	0.0861
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.6921	1
Brugia malayi	Melibiase family protein	0.0068	0.1536	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0549	0.061
Leishmania major	hypothetical protein, conserved	0.003	0.0323	0.0323
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0549	0.061
Echinococcus multilocularis	dna polymerase eta	0.0046	0.0837	0.3192
Trichomonas vaginalis	glutaminase, putative	0.0303	0.8991	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0177	0.4967	0.7177
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.2621	0.2915
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0549	0.0793
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0323	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0549	0.061
Trichomonas vaginalis	esterase, putative	0.0037	0.0549	0.061
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.1536	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0549	0.061
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0103	0.2621	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0335	1	1
Loa Loa (eye worm)	glutaminase 2	0.0303	0.8991	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.3423	0.3808
Toxoplasma gondii	ABC1 family protein	0.0037	0.0549	0.0984
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0549	0.0793
Brugia malayi	MH2 domain containing protein	0.0128	0.3423	0.3808
Brugia malayi	glutaminase DH11.1	0.0303	0.8991	1
Onchocerca volvulus		0.0037	0.0549	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0323	0.0323
Leishmania major	DNA polymerase eta, putative	0.0033	0.04	0.04
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0977	0.3727
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0549	0.061
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0549	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0977	0.3727
Toxoplasma gondii	melibiase subfamily protein	0.0103	0.2621	1
Leishmania major	hypothetical protein, conserved	0.0037	0.0549	0.0549
Brugia malayi	ImpB/MucB/SamB family protein	0.0046	0.0837	0.093
Onchocerca volvulus		0.0037	0.0549	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4399	0.4399
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0549	0.0793
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0068	0.1536	0.1709
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0977	0.1086
Mycobacterium ulcerans	hypothetical protein	0.0177	0.4967	0.5525
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0549	0.061
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0549	0.0793
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0323	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0549	0.061
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0549	0.061
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0335	1	1
Leishmania major	DNA polymerase eta, putative	0.0046	0.0837	0.0837
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0549	0.0793
Giardia lamblia	DINP protein human, muc B family	0.002	0	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0549	0.061
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0033	0.04	0.0335
Loa Loa (eye worm)	hypothetical protein	0.003	0.0323	0.0359
Brugia malayi	beta-lactamase	0.0037	0.0549	0.061
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0159	0.4399	0.4399
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0549	0.061
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.1536	0.1709
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0549	0.2093
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0977	0.1086
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0549	0.061
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0861	0.0861
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0977	0.1086
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1536	0.1709
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0549	0.0549
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0549	0.2093
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0837	0.093
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0977	0.1086
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0861	0.0861
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0549	0.0793
Brugia malayi	beta-lactamase family protein	0.0037	0.0549	0.061
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0977	0.3727
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0057	0.1188	0.1188
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0323	0.5
Schistosoma mansoni	DNA polymerase eta	0.0046	0.0837	0.093
Mycobacterium ulcerans	lipase LipD	0.0037	0.0549	0.061
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0549	0.0793
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0549	0.0549
Trypanosoma brucei	DNA polymerase eta, putative	0.0046	0.0837	0.0837
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0323	0.0323
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0549	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.2621	0.2915
Onchocerca volvulus		0.0037	0.0549	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.002	0	0.5
Toxoplasma gondii	hypothetical protein	0.0054	0.1081	0.3301
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0549	0.061
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0977	0.1086
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0549	0.061
Brugia malayi	hypothetical protein	0.003	0.0323	0.0359
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0549	0.0793
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0549	0.0793
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0549	0.0793
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0335	1	1
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0103	0.2621	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0977	0.3727
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0103	0.2621	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.2621	0.2915
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0549	0.061
Trypanosoma cruzi	DNA polymerase eta, putative	0.0033	0.04	0.04
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0549	0.0549
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0549	0.061
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.2621	0.2915
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0549	0.061
Loa Loa (eye worm)	glutaminase	0.0303	0.8991	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4399	0.4399
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0047	0.0861	0.0861
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0549	0.061

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 75.1 uM	Inhibition of JNK1 by TR-FRET assay	ChEMBL.	21458276
Potency (functional)	20.5962 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	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: CHEMBL1734241

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 1548358