TDR Targets

Basic information

Technical information

TDR Targets ID: 1454520
Name: 1-(3,4-diethoxyphenyl)sulfonyl-4-[3-(trifluor omethyl)phenyl]piperazine
MW: 458.494 | Formula: C21H25F3N2O4S
H donors: 0 H acceptors: 2 LogP: 4.22 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
InChi: 1S/C21H25F3N2O4S/c1-3-29-19-9-8-18(15-20(19)30-4-2)31(27,28)26-12-10-25(11-13-26)17-7-5-6-16(14-17)21(22,23)24/h5-9,14-15H,3-4,10-13H2,1-2H3
InChiKey: ZCBCNKDXJYJJMS-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

C085-0984
NCGC00104020-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references

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
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0115	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Leishmania major	hypothetical protein, conserved	0.0026	0.015	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0115	0.6923
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.015	1
Brugia malayi	Latrophilin receptor protein 2	0.0204	0.299	0.2985
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0204	0.299	0.2965
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0115	0.0269
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0115	0.0108
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.2943	0.4327
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0115	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0442	0.6755	0.6753
Brugia malayi	N-terminal motif family protein	0.0194	0.282	0.2815
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0115	0.6923
Brugia malayi	hypothetical protein	0.0026	0.015	0.0144
Echinococcus granulosus	GPCR family 2	0.0204	0.299	1
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0035	0.0029
Brugia malayi	RNA binding protein	0.0202	0.2943	0.2938
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0115	0.6923
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.2943	0.4327
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.015	1
Echinococcus multilocularis	GPCR, family 2	0.0204	0.299	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0115	0.0108
Loa Loa (eye worm)	RNA binding protein	0.0202	0.2943	0.2918
Leishmania major	DNA polymerase eta, putative	0.0023	0.0115	0.6923
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0115	0.6923
Brugia malayi	RNA recognition motif domain containing protein	0.0202	0.2943	0.2938
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0115	0.6923
Loa Loa (eye worm)	glutaminase 2	0.0294	0.4408	0.4389
Echinococcus granulosus	dna polymerase eta	0.0023	0.0115	0.0269
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0115	0.0269
Schistosoma mansoni	hypothetical protein	0.0204	0.299	0.4397
Schistosoma mansoni	hypothetical protein	0.0442	0.6755	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0115	0.0118
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0204	0.299	0.2985
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.015	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0115	0.7644
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.015	1
Loa Loa (eye worm)	glutaminase	0.0294	0.4408	0.4389
Trypanosoma brucei	unspecified product	0.0023	0.0115	0.7644
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0115	0.0269
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.015	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0115	0.0269
Schistosoma mansoni	glutaminase	0.0294	0.4408	0.6508
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0115	0.7644
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.2943	0.4327
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0035	0.0029
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0202	0.2943	0.2918
Echinococcus multilocularis	tar DNA binding protein	0.0202	0.2943	0.9842
Schistosoma mansoni	hypothetical protein	0.0204	0.299	0.4397
Loa Loa (eye worm)	TAR-binding protein	0.0202	0.2943	0.2918
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0204	0.299	1
Loa Loa (eye worm)	hypothetical protein	0.0194	0.282	0.2795
Mycobacterium ulcerans	glutaminase	0.0294	0.4408	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0115	0.0118
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0204	0.299	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0115	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0204	0.299	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0204	0.299	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0115	0.7644
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0115	0.5
Trichomonas vaginalis	glutaminase, putative	0.0294	0.4408	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0194	0.282	0.5
Loa Loa (eye worm)	hypothetical protein	0.0204	0.299	0.2965
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.015	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0115	0.6923
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.2943	0.4327
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Loa Loa (eye worm)	hypothetical protein	0.0646	1	1
Brugia malayi	TAR-binding protein	0.0202	0.2943	0.2938
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0115	0.7644
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0115	0.6923
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0646	1	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0035	0.2343
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0646	1	1
Loa Loa (eye worm)	hypothetical protein	0.0442	0.6755	0.6744
Schistosoma mansoni	hypothetical protein	0.0204	0.299	0.4397
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0.0035	0.2343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.015	0.0115
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.2943	0.4327
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0115	0.008
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0115	0.7644
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0115	0.008
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.015	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0115	0.0118
Echinococcus granulosus	tar DNA binding protein	0.0202	0.2943	0.9842
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0115	0.0269
Schistosoma mansoni	hypothetical protein	0.0204	0.299	0.4397
Brugia malayi	glutaminase DH11.1	0.0294	0.4408	0.4405

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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: CHEMBL1590917

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1454520