TDR Targets

Basic information

Technical information

TDR Targets ID: 1202672
Name: MLS000772833
MW: 418.369 | Formula: C20H17F3N4O3
H donors: 1 H acceptors: 4 LogP: 3.16 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)COc1ncnc2c1cccc2)C
InChi: 1S/C20H17F3N4O3/c1-27(10-17(28)26-16-9-5-3-7-14(16)20(21,22)23)18(29)11-30-19-13-6-2-4-8-15(13)24-12-25-19/h2-9,12H,10-11H2,1H3,(H,26,28)
InChiKey: URURRCQXDBTDMB-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

SMR000377422

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
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0099	0.1067	0.1089
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0041	0.0314	0.0651
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0074	0.0065
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0314	0.0651
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0043	0.0339	0.0718
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0074	0.0065
Onchocerca volvulus		0.0031	0.0186	0.0096
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0706	0.0716
Loa Loa (eye worm)	hypothetical protein	0.004	0.0299	0.0329
Onchocerca volvulus		0.0041	0.0314	0.0224
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0041	0.0314	0.0346
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0041	0.0314	0.0651
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0478	0.0482
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0099	0.1067	0.1089
Brugia malayi	chromobox protein homolog 3	0.004	0.0299	0.0329
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0074	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0013	0.0002
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0512	0.0572
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0074	0.0072
Leishmania major	mitochondrial DNA polymerase beta	0.0306	0.3758	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0314	0.0651
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0099	0.1067	0.1089
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0074	0.0072
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0338	0.0266
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0092	0.0424
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0074	0.0065
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0512	0.0572
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0314	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0092	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0038	0.028	0.0307
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0147	0.0073
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.028	0.0307
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0478	0.0534
Brugia malayi	Choline O-acetyltransferase	0.0041	0.0314	0.0346
Leishmania major	carnitine palmitoyltransferase-like protein	0.0041	0.0314	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0013	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0299	0.0226
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0092	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0092	0.0047
Echinococcus multilocularis	choline O acetyltransferase	0.0041	0.0314	0.0312
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0013	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0092	0.0092
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0147	0.0073
Schistosoma mansoni	hypothetical protein	0.0038	0.028	0.0277
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0041	0.0314	0.0651
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0338	0.0249
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0092	0.0424
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0161	0.1875	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0099	0.1067	0.1089
Brugia malayi	MH2 domain containing protein	0.012	0.1343	0.1522
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.0706	0.0794
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0478	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0013	0.0002
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0092	0.0047
Schistosoma mansoni	chromobox protein	0.0071	0.0706	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0013	0.0002
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.1343	0.1522
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0299	0.0209
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0339	0.0718
Echinococcus granulosus	microtubule associated protein 2	0.0763	0.9709	1
Schistosoma mansoni	microtubule-associated protein tau	0.0763	0.9709	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0338	0.0266
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0041	0.0314	0.0346
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0092	0.0424
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0706	0.0716
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0706	0.0636
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0299	0.0226
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0306	0.3758	1
Echinococcus granulosus	dna polymerase eta	0.0023	0.0074	0.0065
Onchocerca volvulus		0.0041	0.0314	0.0224
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0074	0.0065
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0339	0.0718
Schistosoma mansoni	choline o-acyltransferase	0.0041	0.0314	0.0312
Echinococcus multilocularis	microtubule associated protein 2	0.0763	0.9709	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0092	0.0424
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0224	0.2695	0.7114
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0314	0.0346
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0092	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0468	0.5864	0.6691
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0092	0.0092
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0314	0.0651
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0092	0.0489
Brugia malayi	Choline O-acetyltransferase	0.0041	0.0314	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1067	0.1207
Echinococcus granulosus	choline O acetyltransferase	0.0041	0.0314	0.0312
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0074	0.0396
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0074	0.0065
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0074	0.0065
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0314	0.0651
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0041	0.0314	0.0651
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.1662	0.4311
Loa Loa (eye worm)	choline O-acetyltransferase	0.0041	0.0314	0.0346
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0074	0.033
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0478	0.0482
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0013	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0074	0.0072
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0478	0.0482
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0092	0.0047
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0092	0.0092
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0512	0.0572
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0099	0.1067	0.1089
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0092	0.0424
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0478	0.0482
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0478	0.0482
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0306	0.3758	1
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0041	0.0314	0.0651
Brugia malayi	Pre-SET motif family protein	0.069	0.8759	1
Schistosoma mansoni	choline o-acyltransferase	0.0041	0.0314	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0512	0.0572
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0074	0.0065
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0041	0.0314	0.0651
Brugia malayi	Pre-SET motif family protein	0.0099	0.1067	0.1207
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0306	0.3758	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0145	0.1662	0.4311
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0461	0.105
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0111	0.1219	0.1246
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0092	0.5
Mycobacterium ulcerans	hypothetical protein	0.0161	0.1875	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0224	0.2695	0.2767
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0041	0.0314	0.0651
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0074	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0706	0.0636
Brugia malayi	Heterochromatin protein 1	0.0071	0.0706	0.0794
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0468	0.5864	0.6691
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0074	0.0396
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0041	0.0314	0.0346
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0041	0.0314	0.0651
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.1662	0.4311
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0095	0.102	0.104
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0314	0.0651
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0478	0.0534
Schistosoma mansoni	chromobox protein	0.0071	0.0706	0.0716
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0092	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0092	0.0424
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.1343	0.1522
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0092	0.5
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0074	0.0065
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0092	0.0424
Echinococcus granulosus	chromobox protein 1	0.0071	0.0706	0.0716
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0224	0.2695	0.2767
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0224	0.2695	0.7114
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0041	0.0314	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0013	0.0002
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0478	0.0482
Leishmania major	carnitine/choline acetyltransferase, putative	0.0041	0.0314	0.0651
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0041	0.0314	0.0651
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0041	0.0314	0.0651
Onchocerca volvulus		0.0041	0.0314	0.0224
Plasmodium vivax	SET domain protein, putative	0.0099	0.1067	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0092	0.0092
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0224	0.2695	0.7114
Echinococcus granulosus	histone lysine methyltransferase setb	0.0099	0.1067	0.1089
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.0339	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0186	0.02
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0074	0.033
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0092	1
Echinococcus granulosus	chromobox protein 1	0.0071	0.0706	0.0716
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0092	0.0424
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0041	0.0314	0.0346
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0099	0.1067	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0041	0.0314	0.0312
Onchocerca volvulus		0.0111	0.1219	0.1138
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.069	0.8759	1
Onchocerca volvulus		0.0041	0.0314	0.0224
Trichomonas vaginalis	set domain proteins, putative	0.0785	1	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0013	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0092	0.0092

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1303821

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 1202672