TDR Targets

Basic information

Technical information

TDR Targets ID: 1394131
Name: 4-tert-butyl-N-[2-(2,2,3,3-tetrafluoropropoxy )ethyl]benzenesulfonamide
MW: 371.391 | Formula: C15H21F4NO3S
H donors: 1 H acceptors: 2 LogP: 3.94 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: FC(C(COCCNS(=O)(=O)c1ccc(cc1)C(C)(C)C)(F)F)F
InChi: 1S/C15H21F4NO3S/c1-14(2,3)11-4-6-12(7-5-11)24(21,22)20-8-9-23-10-15(18,19)13(16)17/h4-7,13,20H,8-10H2,1-3H3
InChiKey: BZVQSPMDIGKGIS-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

MLS000052185
ZINC02877569
SMR000081556
A3287/0139892

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873

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 multilocularis	tumor protein p63	0.0408	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2943	0.4109
Mycobacterium ulcerans	oxidoreductase	0.0135	0.2943	1
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2943	0.4109
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0043	0.0541	0.0465
Trichomonas vaginalis	aldo/keto reductase, putative	0.0135	0.2943	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Trichomonas vaginalis	aldo/keto reductase, putative	0.0135	0.2943	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0043	0.0541	0.0465
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0135	0.2943	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Echinococcus multilocularis	kinesin family 1	0.0237	0.5567	0.5567
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.6829	0.6829
Toxoplasma gondii	aldose reductase, putative	0.0135	0.2943	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2943	0.4109
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0945	0.1079
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0114	0.2381	0.7923
Schistosoma mansoni	aldo-keto reductase	0.0135	0.2943	0.5973
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Brugia malayi	hypothetical protein	0.0286	0.6829	1
Schistosoma mansoni	pol-related	0.0135	0.2943	0.5973
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0114	0.2381	0.7923
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0114	0.2381	0.3255
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Schistosoma mansoni	voltage-gated potassium channel	0.0047	0.0642	0.09
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0135	0.2943	1
Onchocerca volvulus		0.0135	0.2943	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0114	0.2381	0.2381
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Echinococcus granulosus	kinesin family 1	0.0237	0.5567	0.5567
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0983	0.1652
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0135	0.2943	1
Entamoeba histolytica	aldose reductase, putative	0.0135	0.2943	1
Trypanosoma brucei	prostaglandin f synthase	0.0135	0.2943	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Schistosoma mansoni	hypothetical protein	0.0058	0.0945	0.1568
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Onchocerca volvulus		0.0135	0.2943	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2943	0.4109
Trichomonas vaginalis	aldo-keto reductase, putative	0.0114	0.2381	0.7727
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0114	0.2381	0.2381
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Onchocerca volvulus		0.006	0.0983	0.0192
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2943	0.2943
Trichomonas vaginalis	aldo/keto reductase, putative	0.0135	0.2943	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0114	0.2381	0.7923
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0114	0.2381	0.3255
Trichomonas vaginalis	aldo-keto reductase, putative	0.0114	0.2381	0.7727
Schistosoma mansoni	aldo-keto reductase	0.0135	0.2943	0.5973
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0135	0.2943	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0114	0.2381	0.7727
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.2381	0.7727
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Onchocerca volvulus		0.0135	0.2943	1
Schistosoma mansoni	hypothetical protein	0.0206	0.4771	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0983	0.1137
Schistosoma mansoni	voltage-gated potassium channel	0.0047	0.0642	0.09
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Onchocerca volvulus		0.0135	0.2943	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0114	0.2381	0.7727
Leishmania major	aldo-keto reductase-like protein	0.0135	0.2943	1
Echinococcus granulosus	aldo keto reductase	0.0135	0.2943	0.2943
Entamoeba histolytica	aldose reductase, putative	0.0135	0.2943	1
Onchocerca volvulus		0.0114	0.2381	0.7184
Echinococcus granulosus	aldo keto reductase	0.0135	0.2943	0.2943
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Plasmodium vivax	aldehyde reductase, putative	0.0114	0.2381	1
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0945	0.1568
Giardia lamblia	Aldose reductase	0.0135	0.2943	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.6829	0.6829
Echinococcus granulosus	aldo keto reductase	0.0135	0.2943	0.2943
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2943	0.4109
Onchocerca volvulus		0.0135	0.2943	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2943	0.4109
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0135	0.2943	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2943	0.2943
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0135	0.2943	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Plasmodium falciparum	aldehyde reductase, putative	0.0114	0.2381	1
Echinococcus granulosus	hypothetical protein	0.0135	0.2943	0.2943
Trypanosoma brucei	aldo-keto reductase, putative	0.0135	0.2943	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.6829	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2943	0.4109
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0043	0.0541	0.0541
Plasmodium falciparum	aldo-keto reductase, putative	0.0114	0.2381	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2943	0.2943
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2943	0.4109
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Schistosoma mansoni	potassium channel beta	0.0114	0.2381	0.4732
Brugia malayi	NADH-dependent xylose reductase	0.0114	0.2381	0.3255
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Mycobacterium leprae	Possible oxidoreductase	0.0114	0.2381	0.8088
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2943	0.2943
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2943	0.2943
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2943	0.4109
Entamoeba histolytica	aldose reductase, putative	0.0135	0.2943	1
Leishmania major	prostaglandin f synthase, putative	0.0135	0.2943	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0114	0.2381	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0135	0.2943	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2943	0.4109
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0114	0.2381	0.7923
Toxoplasma gondii	aldo-keto reductase	0.0114	0.2381	0.7923
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0043	0.0541	0.0541
Onchocerca volvulus		0.0135	0.2943	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0395	0.0244
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2943	0.2943
Mycobacterium tuberculosis	Probable oxidoreductase	0.0135	0.2943	1
Trypanosoma cruzi	aldo-keto reductase	0.0135	0.2943	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2943	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0114	0.2381	0.2381
Giardia lamblia	Aldose reductase	0.0135	0.2943	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.5012 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1527624

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1394131