TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.45 | Formula: C19H21F2N3O4S
H donors: 1 H acceptors: 4 LogP: 1.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc(ccc1F)S(=O)(=O)N1CCN(CC1)C(=O)c1[nH]c(c(c1C)C(=O)C)C
InChi: 1S/C19H21F2N3O4S/c1-11-17(13(3)25)12(2)22-18(11)19(26)23-6-8-24(9-7-23)29(27,28)14-4-5-15(20)16(21)10-14/h4-5,10,22H,6-9H2,1-3H3
InChiKey: WJCAKEKTUJEOPS-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

No synonyms found for this compound

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
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.3055	0.3564
Echinococcus multilocularis	lamin dm0	0.0026	0.3887	0.464
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1501	0.1439
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7764	0.7764
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.3055	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.3055	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.3055	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.3055	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.4331	0.5308
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1416	0.1323
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0839	0.0535
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.3055	0.349
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.3055	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.1882	0.55
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0426
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Echinococcus granulosus	lamin dm0	0.0026	0.3887	0.464
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.1882	0.55
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7764	0.7764
Trypanosoma brucei	unspecified product	0.0021	0.3055	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.7764	1
Echinococcus granulosus	lamin	0.0026	0.3887	0.464
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.1501	0.1341
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.3055	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.3055	1
Echinococcus granulosus	intermediate filament protein	0.0026	0.3887	0.464
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3887	0.4701
Schistosoma mansoni	DNA polymerase eta	0.0021	0.3055	0.3055
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.3055	1
Entamoeba histolytica	hypothetical protein	0.004	0.6322	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.3055	1
Plasmodium vivax	DNA repair protein REV1, putative	0.0007	0.0448	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.8854	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.3055	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0819	0.0507
Schistosoma mansoni	cpg binding protein	0.003	0.4619	0.4619
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.3887	0.4701
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0531	0.0531
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.3887	0.4701
Trypanosoma brucei	unspecified product	0.0015	0.1882	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0426
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.6322	0.6322
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.3055	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1416	0.1323
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.1745	0.1773
Echinococcus multilocularis	lamin	0.0026	0.3887	0.464
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.1745	0.1773
Entamoeba histolytica	hypothetical protein	0.004	0.6322	1
Schistosoma mansoni	lamin	0.0026	0.3887	0.3887
Brugia malayi	hypothetical protein	0.004	0.6322	0.803
Schistosoma mansoni	cpg binding protein	0.003	0.4619	0.4619
Plasmodium falciparum	DNA repair protein REV1, putative	0.0007	0.0448	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7764	0.7764
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.3055	0.3055
Schistosoma mansoni	cpg binding protein	0.0029	0.4331	0.4331
Giardia lamblia	DINP protein human, muc B family	0.0021	0.3055	1
Echinococcus multilocularis	cpg binding protein	0.003	0.4619	0.5653
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.3055	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.3055	1
Echinococcus granulosus	dna polymerase eta	0.0021	0.3055	0.349
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.7764	1
Trypanosoma brucei	unspecified product	0.0015	0.1882	0.55
Loa Loa (eye worm)	hypothetical protein	0.0021	0.3055	0.3564
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.1882	0.55
Schistosoma mansoni	hypothetical protein	0.004	0.6322	0.6322
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.7764	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.3055	1
Entamoeba histolytica	hypothetical protein	0.004	0.6322	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.6322	0.8007
Brugia malayi	intermediate filament protein	0.0026	0.3887	0.4701
Echinococcus granulosus	cpg binding protein	0.003	0.4619	0.5653
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Leishmania major	DNA polymerase kappa, putative	0.0021	0.3055	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.3055	0.349
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.7764	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.7764	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1
Schistosoma mansoni	DNA polymerase IV / kappa	0.0007	0.0448	0.0448
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.1501	0.1341
Leishmania major	DNA polymerase eta, putative	0.0021	0.3055	1
Echinococcus multilocularis	dna polymerase eta	0.0021	0.3055	0.349
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.3887	0.4701
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.3055	0.349
Onchocerca volvulus		0.0029	0.4331	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.4331	0.5308
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.3055	0.3055
Schistosoma mansoni	intermediate filament proteins	0.0026	0.3887	0.3887
Entamoeba histolytica	hypothetical protein	0.004	0.6322	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.7764	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.6322	0.8007
Echinococcus multilocularis	musashi	0.0026	0.3887	0.464
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3802	0.4585
Schistosoma mansoni	lamin	0.0026	0.3887	0.3887
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.3055	0.349
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.3055	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.3055	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.3055	0.3564
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.3055	0.3564
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.3055	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.1475 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)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL1434268

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1321061