TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.478 | Formula: C21H21F3N4OS
H donors: 1 H acceptors: 2 LogP: 3.65 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)Cc1sc2c(c1C)cc(cc2)C(F)(F)F)Nc1cccnc1
InChi: 1S/C21H21F3N4OS/c1-14-17-11-15(21(22,23)24)4-5-18(17)30-19(14)13-27-7-9-28(10-8-27)20(29)26-16-3-2-6-25-12-16/h2-6,11-12H,7-10,13H2,1H3,(H,26,29)
InChiKey: LHNXMKYXRHFJEO-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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0511	0.0511
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0141	0.185	0.185
Mycobacterium ulcerans	peptide deformylase	0.0463	0.6542	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0206	0.0362
Trypanosoma brucei	Polypeptide deformylase 1	0.0177	0.2373	0.5
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1718	0.3018
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0025	0.0025
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.051	0.086
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0511	0.0898
Trichomonas vaginalis	set domain proteins, putative	0.0461	0.6506	1
Echinococcus granulosus	GPCR family 2	0.0015	0.0025	0.0025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0511	0.0487
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0463	0.6542	0.5
Echinococcus multilocularis	musashi	0.0028	0.0214	0.0214
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0177	0.2373	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0025	0.0044
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0214	0.0375
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0214	0.0189
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0141	0.185	0.183
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0058	0.0646	0.0646
Schistosoma mansoni	hypothetical protein	0.0194	0.2629	0.261
Echinococcus granulosus	intermediate filament protein	0.0028	0.0214	0.0214
Loa Loa (eye worm)	acetyltransferase	0.0141	0.185	0.3251
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0214	0.0375
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0022	0.0039
Brugia malayi	acetyltransferase, GNAT family protein	0.0141	0.185	0.3225
Entamoeba histolytica	hypothetical protein	0.0039	0.0364	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0025	0.0025
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0025	0.0006
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0177	0.2373	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0.0364	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0364	1
Schistosoma mansoni	microtubule-associated protein tau	0.0701	1	1
Brugia malayi	intermediate filament protein	0.0028	0.0214	0.0338
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.051	0.0896
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0646	0.0622
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0056	0.0615	0.0615
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0511	0.0511
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0511	0.0863
Brugia malayi	hypothetical protein	0.0132	0.1718	0.2991
Echinococcus multilocularis	geminin	0.0194	0.2629	0.2629
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0646	0.0622
Echinococcus multilocularis	lamin dm0	0.0028	0.0214	0.0214
Plasmodium vivax	SET domain protein, putative	0.0058	0.0646	0.0395
Treponema pallidum	polypeptide deformylase (def)	0.0463	0.6542	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0404	0.0404
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0025	0.0006
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1718	0.2391
Echinococcus granulosus	geminin	0.0194	0.2629	0.2629
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0405	0.5692	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0646	0.0622
Schistosoma mansoni	lamin	0.0028	0.0214	0.0189
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0364	0.0364
Toxoplasma gondii	hypothetical protein	0.0463	0.6542	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0364	0.0339
Chlamydia trachomatis	peptide deformylase	0.0463	0.6542	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.051	0.0896
Echinococcus multilocularis	lamin	0.0028	0.0214	0.0214
Plasmodium falciparum	peptide deformylase	0.0463	0.6542	1
Trypanosoma brucei	Peptide deformylase 2	0.0177	0.2373	0.5
Echinococcus granulosus	lamin dm0	0.0028	0.0214	0.0214
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0511	0.0487
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0214	0.0375
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0364	0.0364
Echinococcus multilocularis	microtubule associated protein 2	0.0701	1	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0364	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.051	0.086
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0646	0.1135
Brugia malayi	Pre-SET motif family protein	0.0058	0.0646	0.11
Schistosoma mansoni	hypothetical protein	0.0033	0.0285	0.0261
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0353	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0511	0.0487
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0177	0.2373	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0025	0.0044
Schistosoma mansoni	hypothetical protein	0.0194	0.2629	0.261
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0364	0.0339
Onchocerca volvulus		0.0058	0.0646	0.0687
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0463	0.6542	0.5
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1718	0.3018
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0511	0.0511
Brugia malayi	Pre-SET motif family protein	0.0405	0.5692	1
Plasmodium vivax	peptide deformylase, putative	0.0463	0.6542	1
Echinococcus granulosus	lamin	0.0028	0.0214	0.0214
Schistosoma mansoni	lamin	0.0028	0.0214	0.0189
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0285	0.0465
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0463	0.6542	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0177	0.2373	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0511	0.0511
Onchocerca volvulus		0.0461	0.6506	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.1793	0.1793
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0214	0.0338
Leishmania major	polypeptide deformylase-like protein, putative	0.0177	0.2373	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0058	0.0646	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0285	0.0502
Echinococcus granulosus	histone lysine methyltransferase setb	0.0058	0.0646	0.0646
Brugia malayi	hypothetical protein	0.0039	0.0364	0.0603
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0025	0.0025
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0058	0.0646	0.0622
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1718	0.2391
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0058	0.0646	0.0646

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (binding)	= 219 /M/s	Ratio of Kinact to Ki for histidine6-tagged rat FAAH	ChEMBL.	19386497
Ratio (binding)	= 1389 /M/s	Ratio of Kinact to Ki for histidine6-tagged human FAAH	ChEMBL.	19386497

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: CHEMBL551055

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 1050308