TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.368 | Formula: C12H12F3N3O2S2
H donors: 2 H acceptors: 3 LogP: 2.94 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(O)C)NCCSc1nc2c(s1)ccc(c2)C(F)(F)F
InChi: 1S/C12H12F3N3O2S2/c1-18(20)10(19)16-4-5-21-11-17-8-6-7(12(13,14)15)2-3-9(8)22-11/h2-3,6,20H,4-5H2,1H3,(H,16,19)
InChiKey: SNAIDBXWUCLZGO-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482

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
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0066	0.0081
Onchocerca volvulus		0.0341	0.533	1
Onchocerca volvulus		0.0027	0.0084	0.0134
Toxoplasma gondii	selenide, water dikinase	0.0046	0.0399	0.0454
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0216	0.3242	0.4882
Loa Loa (eye worm)	FolC protein	0.0216	0.3242	0.4889
Onchocerca volvulus		0.0024	0.0022	0.0018
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0547	0.8787	1
Echinococcus granulosus	geminin	0.0166	0.2407	0.3616
Schistosoma mansoni	folylpolyglutamate synthase	0.0216	0.3242	0.4899
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0013	0.0013
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.0137	0.1914	0.2892
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0216	0.3242	0.6072
Leishmania major	selenophosphate synthetase, putative	0.0046	0.0399	0.0454
Plasmodium falciparum	selenide water dikinase, putative	0.0046	0.0399	0.0454
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0619	1	1
Echinococcus multilocularis		0.0046	0.0399	0.0571
Echinococcus multilocularis	geminin	0.0166	0.2407	0.3616
Schistosoma mansoni	lamin	0.0026	0.0066	0.01
Toxoplasma gondii	transporter, major facilitator family protein	0.0027	0.0084	0.0095
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0341	0.533	0.8055
Brugia malayi	Dihydrofolate reductase	0.0417	0.6617	1
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0216	0.3242	0.3689
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0013	0.0015
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0013	0.0019
Echinococcus granulosus	lamin dm0	0.0026	0.0066	0.0067
Brugia malayi	hypothetical protein	0.0024	0.0022	0.0014
Brugia malayi	thymidylate synthase	0.0341	0.533	0.8052
Onchocerca volvulus		0.0027	0.0084	0.0134
Echinococcus multilocularis	musashi	0.0026	0.0066	0.0067
Trypanosoma cruzi	selenophosphate synthetase, putative	0.0046	0.0399	0.0454
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0013	0.0013
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0013	0.0013
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0084	0.0108
Echinococcus granulosus	dihydrofolate reductase	0.0417	0.6617	1
Brugia malayi	hypothetical protein	0.0162	0.2338	0.3521
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	0.0137	0.1914	0.1903
Mycobacterium ulcerans	thymidylate synthase	0.0341	0.533	0.533
Schistosoma mansoni	lipoxygenase	0.0142	0.201	0.3037
Plasmodium vivax	selenophosphate synthetase, putative	0.0046	0.0399	0.0454
Schistosoma mansoni	dihydrofolate reductase	0.0417	0.6617	1
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0216	0.3242	1
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0027	0.0084	0.0093
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0013	0.0013
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0216	0.3242	0.3689
Schistosoma mansoni	rab6-interacting	0.0024	0.0022	0.0034
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0547	0.8787	1
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0216	0.3242	0.4882
Leishmania major	folylpolyglutamate synthetase	0.0216	0.3242	0.3689
Schistosoma mansoni	organic anion transporter	0.0027	0.0084	0.0127
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0216	0.3242	0.3689
Onchocerca volvulus		0.0027	0.0084	0.0134
Schistosoma mansoni	loxhd1	0.0024	0.0022	0.0034
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0162	0.2338	0.2661
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0547	0.8787	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0547	0.8787	1
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	0.009	0.1138	0.172
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0547	0.8787	1
Brugia malayi	prostaglandin transporter	0.0027	0.0084	0.0108
Loa Loa (eye worm)	dihydrofolate reductase	0.0417	0.6617	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0058	0.0069
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0084	0.0108
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0027	0.0084	0.0093
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0013	0.0013
Mycobacterium ulcerans	phosphoribosylformylglycinamidine synthase II	0.0046	0.0399	0.0399
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0027	0.0084	0.0093
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0013	0.0015
Schistosoma mansoni	organic anion transporter	0.0027	0.0084	0.0127
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0013	0.0019
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0216	0.3242	0.3689
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0216	0.3242	0.4882
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0022	0.0014
Brugia malayi	selenium donor protein	0.0046	0.0399	0.0585
Trypanosoma cruzi	selenophosphate synthetase, putative	0.0046	0.0399	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Schistosoma mansoni	selinide water dikinase	0.0046	0.0399	0.0603
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0619	1	1
Trypanosoma brucei	Selenophosphate synthetase 2	0.0046	0.0399	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Echinococcus multilocularis	thymidylate synthase	0.0341	0.533	0.8049
Echinococcus granulosus	intermediate filament protein	0.0026	0.0066	0.0067
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0084	0.0134
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0216	0.3242	0.3689
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0027	0.0084	0.0108
Plasmodium vivax	multidomain scavenger receptor, putative	0.0024	0.0022	0.0025
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0417	0.6617	0.6613
Mycobacterium ulcerans	thiamine monophosphate kinase	0.0028	0.0089	0.0089
Trypanosoma cruzi	MFS transporter, putative	0.0027	0.0084	0.0095
Onchocerca volvulus		0.0109	0.1448	0.2699
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0216	0.3242	0.4899
Chlamydia trachomatis	dihydrofolate reductase	0.0417	0.6617	1
Mycobacterium leprae	PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II)	0.0046	0.0399	0.0387
Treponema pallidum	folylpolyglutamate synthetase (folC)	0.0216	0.3242	1
Schistosoma mansoni	hypothetical protein	0.0166	0.2407	0.3637
Mycobacterium tuberculosis	Hypothetical protein	0.0162	0.2338	0.3534
Brugia malayi	Doublecortin family protein	0.0024	0.0022	0.0014
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0341	0.533	0.5324
Schistosoma mansoni	rab6-interacting	0.0024	0.0022	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0066	0.0081
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0084	0.0134
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	0.0137	0.1914	0.1914
Onchocerca volvulus		0.0027	0.0084	0.0134
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0013	0.0013
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0216	0.3242	0.3233
Brugia malayi	hypothetical protein	0.0027	0.0084	0.0108
Echinococcus multilocularis	lamin	0.0026	0.0066	0.0067
Schistosoma mansoni	hypothetical protein	0.0166	0.2407	0.3637
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Plasmodium falciparum	LCCL domain-containing protein	0.0024	0.0022	0.0025
Echinococcus multilocularis	lamin dm0	0.0026	0.0066	0.0067
Onchocerca volvulus		0.0027	0.0084	0.0134
Brugia malayi	hypothetical protein	0.0027	0.0084	0.0108
Schistosoma mansoni	polycystin 1-related	0.0024	0.0022	0.0034
Brugia malayi	sodium-independent organic anion transporter family protein	0.0027	0.0084	0.0108
Schistosoma mansoni	hypothetical protein	0.0024	0.0022	0.0034
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0022	0.0014
Echinococcus multilocularis	dihydrofolate reductase	0.0417	0.6617	1
Onchocerca volvulus		0.0026	0.0066	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0108
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0027	0.0084	0.0093
Onchocerca volvulus		0.0024	0.0022	0.0018
Onchocerca volvulus	Putative organic anion transporter	0.0027	0.0084	0.0134
Wolbachia endosymbiont of Brugia malayi	phosphoribosylformylglycinamidine synthase domain-containing protein	0.0046	0.0399	0.0399
Brugia malayi	dihydrofolate reductase family protein	0.0417	0.6617	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0013	0.0013
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.201	0.3014
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0417	0.6617	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0022	0.0014
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0547	0.8787	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0066	0.01
Brugia malayi	intermediate filament protein	0.0026	0.0066	0.0081
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0013	0.0013
Mycobacterium tuberculosis	Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II)	0.0046	0.0399	0.0603
Echinococcus granulosus	selenide water dikinase	0.0046	0.0399	0.0571
Brugia malayi	FolC bifunctional protein	0.0216	0.3242	0.4889
Echinococcus granulosus	thymidylate synthase	0.0341	0.533	0.8049
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0216	0.3242	0.4882
Echinococcus granulosus	lamin	0.0026	0.0066	0.0067
Mycobacterium leprae	PROBABLE THIAMINE-MONOPHOSPHATE KINASE THIL (THIAMINE-PHOSPHATE KINASE)	0.0028	0.0089	0.0076
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0341	0.533	0.8055
Brugia malayi	hypothetical protein	0.0024	0.0022	0.0014
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0216	0.3242	0.3242
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0013	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0066	0.0081
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0417	0.6617	0.6617
Schistosoma mansoni	lipoxygenase	0.01	0.1292	0.1952
Onchocerca volvulus		0.0026	0.0066	0.0101
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0066	0.0081
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0216	0.3242	0.3689
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	0.0137	0.1914	0.1914
Loa Loa (eye worm)	thymidylate synthase	0.0341	0.533	0.8052
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0013	0.5
Onchocerca volvulus		0.0137	0.1914	0.3575
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0013	0.0015
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.201	0.3014
Schistosoma mansoni	lamin	0.0026	0.0066	0.01
Loa Loa (eye worm)	selenium donor protein	0.0046	0.0399	0.0585

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	uM	In vivo 5-Lipoxygenase inhibitory activity of the compound was tested by using mouse zymosan peritonitis model; inactive	ChEMBL.	1324317
EC50 (functional)	0 uM	In vivo 5-Lipoxygenase inhibitory activity of the compound was tested by using mouse zymosan peritonitis model; inactive	ChEMBL.	1324317
EC50 (functional)	= 3.2 uM	In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.	ChEMBL.	1324317
EC50 (functional)	= 3.2 uM	In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.	ChEMBL.	1324317

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: CHEMBL323039

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 178459