TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.428 | Formula: C18H18F3N5O2S
H donors: 2 H acceptors: 4 LogP: 4.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(CC(=O)NN=C(c1c(O)n(nc1C(F)(F)F)c1nc2c(s1)cccc2)C)C
InChi: 1S/C18H18F3N5O2S/c1-9(2)8-13(27)24-23-10(3)14-15(18(19,20)21)25-26(16(14)28)17-22-11-6-4-5-7-12(11)29-17/h4-7,9,28H,8H2,1-3H3,(H,24,27)/b23-10-
InChiKey: CPRGVHNVBBZCNS-RMORIDSASA-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
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.033	0.0046
Brugia malayi	CHE-14 protein	0.0051	0.1526	0.3341
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2516	0.3807
Onchocerca volvulus		0.0042	0.1181	0.2598
Schistosoma mansoni	patched 1	0.0051	0.1526	0.3577
Treponema pallidum	ATP-dependent DNA helicase	0.0012	0.0018	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.1526	0.3639
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0012	0.0018	0.0067
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0656	0.1144
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0474	0.0322
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0024	0.0474	0.0789
Schistosoma mansoni	pyruvate kinase	0.0081	0.2674	0.6299
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0474	0.11
Echinococcus multilocularis	pyruvate kinase	0.0041	0.1151	0.1477
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1181	0.2805
Mycobacterium ulcerans	hypothetical protein	0.0042	0.1181	0.3503
Mycobacterium ulcerans	beta-lactamase	0.0042	0.1181	0.3503
Echinococcus multilocularis	protein dispatched 1	0.0058	0.1807	0.2596
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0024	0.0491	0.0726
Echinococcus granulosus	expressed conserved protein	0.0112	0.3883	0.6139
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0024	0.0474	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0375	0.0862
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.033	0.0046
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0081	0.2674	0.624
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2516	0.584
Schistosoma mansoni	DNA helicase recq1	0.0024	0.0474	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0375	0.0862
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1181	0.2757
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2516	0.5924
Echinococcus multilocularis	pyruvate kinase	0.0081	0.2674	0.4077
Loa Loa (eye worm)	pyruvate kinase	0.0081	0.2674	0.6408
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.4163	0.6617
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0081	0.2674	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.1526	0.2118
Entamoeba histolytica	recQ family helicase, putative	0.0024	0.0474	0.1138
Loa Loa (eye worm)	pyruvate kinase-PB	0.0056	0.1727	0.4123
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4163	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0081	0.2674	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0656	0.1553
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0656	0.0382
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0024	0.0474	0.1716
Echinococcus granulosus	pyruvate kinase	0.0041	0.1151	0.1477
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2516	0.5924
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1181	0.3212
Loa Loa (eye worm)	pyruvate kinase	0.0017	0.0204	0.0448
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1181	0.4377
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0.0285	0.1067
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0081	0.2674	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0024	0.0474	0.11
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0019	0.0285	0.1067
Brugia malayi	beta-lactamase family protein	0.0042	0.1181	0.2467
Plasmodium falciparum	pyruvate kinase	0.0081	0.2674	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0024	0.0474	0.1772
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1181	0.0922
Echinococcus multilocularis	protein patched	0.0051	0.1526	0.2118
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0656	0.1144
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2516	0.6026
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2674	0.6408
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0024	0.0474	0.0789
Echinococcus multilocularis	pyruvate kinase	0.0081	0.2674	0.4077
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0656	0.1223
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0375	0.0093
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.6146	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0375	0.0862
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0029	0.0656	0.1223
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.1181	0.1528
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.4163	1
Brugia malayi	TAR-binding protein	0.0076	0.2516	0.584
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.1181	0.3503
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.1181	0.3748
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.1526	0.2118
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0024	0.0474	0.0322
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0375	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0656	0.154
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2516	0.5924
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0656	0.1553
Toxoplasma gondii	ABC1 family protein	0.0042	0.1181	0.4415
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1181	0.2805
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0285	0.1006
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1181	0.0922
Onchocerca volvulus		0.0042	0.1181	0.2598
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0029	0.0656	0.1223
Plasmodium vivax	pyruvate kinase, putative	0.0081	0.2674	1
Schistosoma mansoni	pyruvate kinase	0.0081	0.2674	0.6299
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.1181	0.0922
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0029	0.0656	0.1577
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0024	0.0474	0.0789
Mycobacterium ulcerans	pyruvate kinase	0.0081	0.2674	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0012	0.0018	0.0067
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0024	0.0474	0.0789
Schistosoma mansoni	hypothetical protein	0.0049	0.1455	0.3408
Entamoeba histolytica	acyl-coA synthetase, putative	0.0029	0.0656	0.1577
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.4163	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1526	0.3639
Schistosoma mansoni	pyruvate kinase	0.0041	0.1151	0.2686
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.1526	0.2118
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2516	0.5924
Giardia lamblia	Pyruvate kinase	0.0041	0.1151	0.3076
Echinococcus granulosus	pyruvate kinase	0.0081	0.2674	0.4077
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0474	0.0683
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.4235	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0019	0.0285	0.1006
Toxoplasma gondii	pyruvate kinase PyK1	0.0081	0.2674	1
Brugia malayi	beta-lactamase	0.0042	0.1181	0.2467
Trypanosoma brucei	pyruvate kinase 1	0.0081	0.2674	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0081	0.2674	0.624
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.1181	0.2467
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1181	0.4377
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0024	0.0474	0.1772
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1181	0.2805
Loa Loa (eye worm)	pyruvate kinase	0.0081	0.2674	0.6408
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2516	0.3807
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1181	0.3212
Leishmania major	pyruvate kinase	0.0081	0.2674	1
Brugia malayi	RNA binding protein	0.0076	0.2516	0.584
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1181	0.3212
Giardia lamblia	Pyruvate kinase	0.0081	0.2674	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.4163	0.6617
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1181	0.2805
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0285	0.0206
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0375	0.1403
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0024	0.0474	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0375	0.0862
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0029	0.0656	0.0382
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0019	0.0285	0.0634
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0375	0.0862
Onchocerca volvulus	Pyruvate kinase homolog	0.0081	0.2674	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.1181	0.0922
Echinococcus multilocularis	pyruvate kinase	0.0041	0.1151	0.1477
Mycobacterium ulcerans	hypothetical protein	0.0029	0.0656	0.1223
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1181	0.0922
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0029	0.0656	0.1223
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2516	0.5924
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.033	0.0046
Echinococcus granulosus	pyruvate kinase	0.0041	0.1151	0.1477
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.1181	0.0922
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.1181	0.3503
Schistosoma mansoni	DNA helicase recq5	0.0024	0.0474	0.1081
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0024	0.0474	0.0683
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0081	0.2674	0.2459
Onchocerca volvulus	Pyruvate kinase homolog	0.0081	0.2674	1
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.1181	0.2598
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0081	0.2674	1
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.6146	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.1181	0.3503
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.1181	0.2805
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0656	0.154
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1181	0.3212
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1181	0.2757
Trichomonas vaginalis	esterase, putative	0.0042	0.1181	0.3212
Onchocerca volvulus	Pyruvate kinase homolog	0.0081	0.2674	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0656	0.154
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.1181	0.0922
Schistosoma mansoni	hypothetical protein	0.0049	0.1455	0.3408
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2516	0.6026
Plasmodium falciparum	pyruvate kinase 2	0.0041	0.1151	0.3622
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0024	0.0474	0.0683
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0474	0.0322
Trichomonas vaginalis	pyruvate kinase, putative	0.0081	0.2674	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0.0285	0.1067
Chlamydia trachomatis	pyruvate kinase	0.0081	0.2674	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.1181	0.0922
Echinococcus granulosus	pyruvate kinase	0.0041	0.1151	0.1477
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0656	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1181	0.2805
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1181	0.3212
Onchocerca volvulus		0.0042	0.1181	0.2598
Echinococcus multilocularis	pyruvate kinase	0.0064	0.2015	0.2951
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.1526	0.4783
Plasmodium vivax	pyruvate kinase 2, putative	0.0041	0.1151	0.4303
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.1181	0.1528
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.1181	0.0922
Brugia malayi	beta-lactamase family protein	0.0042	0.1181	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1972	0.4715
Leishmania major	hypothetical protein, conserved	0.0042	0.1181	0.3748
Entamoeba histolytica	recQ family DNA helicase	0.0012	0.0018	0.0043
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0285	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1181	0.2805
Echinococcus granulosus	pyruvate kinase	0.0081	0.2674	0.4077
Schistosoma mansoni	hypothetical protein	0.0049	0.1455	0.3408
Loa Loa (eye worm)	pyruvate kinase	0.0081	0.2674	0.6408
Mycobacterium leprae	Probable lipase LipE	0.0042	0.1181	0.2598
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0656	0.1223
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0656	0.1223
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1181	0.4415
Trypanosoma brucei	pyruvate kinase 1, putative	0.0081	0.2674	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1727	0.4123
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0029	0.0656	0.1223
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0474	0.11
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0018	0.00000000092497
Loa Loa (eye worm)	beta-lactamase	0.0042	0.1181	0.2805
Entamoeba histolytica	pyruvate kinase, putative	0.0056	0.1727	0.4149
Echinococcus multilocularis	pyruvate kinase	0.0041	0.1151	0.1477
Leishmania major	pyruvate kinase	0.0081	0.2674	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.1181	0.0922
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.033	0.0046
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0656	0.1553
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2516	0.6026
Schistosoma mansoni	hypothetical protein	0.0049	0.1455	0.3408
Toxoplasma gondii	pyruvate kinase PyKII	0.0041	0.1151	0.4303
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0285	0.0645
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0029	0.0656	0.1577
Echinococcus multilocularis	expressed conserved protein	0.0112	0.3883	0.6139
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0024	0.0474	0.0322

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 800859