TDR Targets

Basic information

Technical information

TDR Targets ID: 1536915
Name: 2,6-difluoro-N-[3-methyl-1-oxo-1-[4-[(E)-2-ph enylethenyl]sulfonylpiperazin-1-yl]butan-2-yl ]benzamide
MW: 491.551 | Formula: C24H27F2N3O4S
H donors: 1 H acceptors: 4 LogP: 3.34 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(C(=O)N1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1)NC(=O)c1c(F)cccc1F)C
InChi: 1S/C24H27F2N3O4S/c1-17(2)22(27-23(30)21-19(25)9-6-10-20(21)26)24(31)28-12-14-29(15-13-28)34(32,33)16-11-18-7-4-3-5-8-18/h3-11,16-17,22H,12-15H2,1-2H3,(H,27,30)/b16-11+
InChiKey: INMLPESDYCKBEG-LFIBNONCSA-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

2,6-difluoro-N-[2-methyl-1-[4-[(E)-2-phenylvinyl]sulfonylpiperazine-1-carbonyl]propyl]benzamide
2,6-difluoro-N-[2-methyl-1-[oxo-[4-[(E)-2-phenylvinyl]sulfonyl-1-piperazinyl]methyl]propyl]benzamide
T5519233

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	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
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0476	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0476	0.066
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0476	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0476	0.1848
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0476	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0476	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Echinococcus granulosus	dna polymerase eta	0.0023	0.0476	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0476	0.5
Leishmania major	DNA polymerase eta, putative	0.0023	0.0476	0.1848
Leishmania major	telomerase reverse transcriptase, putative	0.0094	0.2576	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0476	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0262	0.1017
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0262	0.1017
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	telomerase reverse transcriptase	0.0094	0.2576	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0476	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0262	0.1017
Trypanosoma brucei	unspecified product	0.0016	0.0262	0.1017
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0476	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0476	1
Giardia lamblia	Telomerase catalytic subunit	0.0094	0.2576	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Plasmodium falciparum	telomerase reverse transcriptase	0.0094	0.2576	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0476	0.5
Brugia malayi	Telomerase reverse transcriptase	0.0251	0.721	1
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0476	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0476	0.1848
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0476	1
Trypanosoma brucei	unspecified product	0.0023	0.0476	0.1848
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0476	0.066
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0476	0.1848
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0476	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0476	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0476	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0476	0.1848
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0476	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0476	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0476	0.1848
Trypanosoma brucei	unspecified product	0.0016	0.0262	0.1017
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0476	0.1848
Toxoplasma gondii	RNA-directed DNA polymerase	0.0094	0.2576	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0476	0.1848
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0094	0.2576	1
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0094	0.2576	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0094	0.2576	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	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)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	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: CHEMBL1901031

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 1536915