TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.5 | Formula: C23H21FN4O5S
H donors: 3 H acceptors: 5 LogP: 2.44 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OCC(=O)N)C1CC(=O)Nc2c1c(O)nc(n2)SCc1ccc(cc1)F
InChi: 1S/C23H21FN4O5S/c1-32-17-8-13(4-7-16(17)33-10-18(25)29)15-9-19(30)26-21-20(15)22(31)28-23(27-21)34-11-12-2-5-14(24)6-3-12/h2-8,15H,9-11H2,1H3,(H2,25,29)(H2,26,27,28,30,31)
InChiKey: XZRSBVYKVRUKNJ-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
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0051	0.0004
Loa Loa (eye worm)	hexokinase	0.129	1	1
Echinococcus granulosus	pyruvate kinase	0.0036	0.0132	0.0123
Onchocerca volvulus		0.0025	0.0051	0.0041
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.087	0.6694	0.6691
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0132	0.0132
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	0.1846	0.1839
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0051	0.3831
Trypanosoma brucei	hexokinase	0.129	1	1
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0258	0.0249
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0051	0.3831
Echinococcus granulosus	Niemann Pick C1 protein	0.0106	0.0681	0.0673
Brugia malayi	hypothetical protein	0.0254	0.1846	0.1839
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0154	0.0145
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0113	0.0737	0.0728
Trypanosoma brucei	hexokinase, putative	0.129	1	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0154	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0101	0.0101
Entamoeba histolytica	hexokinase 2	0.129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1846	0.1846
Schistosoma mansoni	patched 1	0.0045	0.0207	0.0198
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.3831
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.0132	0.0123
Onchocerca volvulus		0.129	1	1
Treponema pallidum	hexokinase (hxk)	0.129	1	0.5
Brugia malayi	Hexokinase family protein	0.129	1	1
Plasmodium vivax	pyruvate kinase, putative	0.0036	0.0132	0.0132
Schistosoma mansoni	pyruvate kinase	0.0036	0.0132	0.0123
Onchocerca volvulus		0.0052	0.0258	0.0249
Echinococcus multilocularis	tumor protein p63	0.0362	0.2702	0.2695
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Echinococcus granulosus	survival motor neuron protein 1	0.0254	0.1846	0.1839
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0132	0.0132
Entamoeba histolytica	hexokinase 1	0.129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0287	0.0287
Echinococcus multilocularis	pyruvate kinase	0.0036	0.0132	0.0123
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0051
Schistosoma mansoni	metabotropic glutamate receptor	0.0061	0.0327	0.0318
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0036	0.0132	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0051
Brugia malayi	CHE-14 protein	0.0045	0.0207	0.0198
Giardia lamblia	Pyruvate kinase	0.0036	0.0132	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0051	0.0004
Onchocerca volvulus		0.0053	0.0268	0.0259
Loa Loa (eye worm)	hypothetical protein	0.002	0.0009	0.0009
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0051	0.3831
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0041
Echinococcus granulosus	expressed conserved protein	0.0099	0.0631	0.0622
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0207	0.0198
Loa Loa (eye worm)	hypothetical protein	0.041	0.3077	0.3077
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0106	0.0681	0.0638
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0258	0.0249
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0207	0.0198
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0124	0.0829	0.082
Schistosoma mansoni	hexokinase	0.129	1	1
Plasmodium falciparum	hexokinase	0.129	1	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0025	0.0047	0.0047
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0207	1
Leishmania major	hexokinase, putative	0.129	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.0132	0.0123
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0154	0.0145
Echinococcus multilocularis	Niemann Pick C1 protein	0.0151	0.1038	0.103
Loa Loa (eye worm)	hypothetical protein	0.041	0.3077	0.3077
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1055	0.1055
Leishmania major	pyruvate kinase	0.0036	0.0132	0.0082
Loa Loa (eye worm)	hexokinase	0.0399	0.2991	0.2991
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0051	0.0004
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.3831
Brugia malayi	Hexokinase family protein	0.0399	0.2991	0.2984
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0051	0.3831
Schistosoma mansoni	metabotropic glutamate receptor	0.0104	0.067	0.0661
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0132	0.0132
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0104	0.067	0.0661
Plasmodium vivax	hexokinase, putative	0.129	1	1
Echinococcus granulosus	tumor protein p63	0.0362	0.2702	0.2695
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0207	0.0207
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0041
Echinococcus multilocularis	pyruvate kinase	0.0036	0.0132	0.0123
Echinococcus multilocularis	hexokinase	0.129	1	1
Trypanosoma cruzi	hexokinase, putative	0.129	1	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Leishmania major	pyruvate kinase	0.0036	0.0132	0.0082
Brugia malayi	metabotropic glutamate receptor type 2	0.0061	0.0327	0.0318
Onchocerca volvulus		0.129	1	1
Loa Loa (eye worm)	hexokinase	0.129	1	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0106	0.0681	0.0673
Echinococcus granulosus	hexokinase type 2	0.129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0268	0.0268
Brugia malayi	hexokinase type II	0.041	0.3077	0.3071
Echinococcus granulosus	hexokinase	0.129	1	1
Leishmania major	hexokinase, putative	0.129	1	1
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0047	0.0047
Echinococcus multilocularis	hexokinase	0.129	1	1
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0051	0.3831
Echinococcus granulosus	pyruvate kinase	0.0036	0.0132	0.0123
Loa Loa (eye worm)	hypothetical protein	0.088	0.6773	0.6773
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.3831
Schistosoma mansoni	hypothetical protein	0.0052	0.0258	0.0249
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0036	0.0132	0.0123
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0032	0.0101	0.0101
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0032	0.0101	0.0101
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0153	0.1055	0.1046
Toxoplasma gondii	hexokinase	0.129	1	1
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0268	0.0259
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0154	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0132	0.0132
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0036	0.0132	1
Brugia malayi	Hexokinase family protein	0.0809	0.6218	0.6214
Mycobacterium ulcerans	pyruvate kinase	0.0036	0.0132	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0036	0.0132	1
Plasmodium falciparum	pyruvate kinase	0.0036	0.0132	0.0132
Echinococcus multilocularis	expressed conserved protein	0.0099	0.0631	0.0622
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0207	0.0198
Echinococcus multilocularis	protein dispatched 1	0.0052	0.0257	0.0248
Onchocerca volvulus		0.0809	0.6218	0.6214
Echinococcus granulosus	hexokinase	0.129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0207	0.0207
Onchocerca volvulus		0.129	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0153	0.1055	0.1046
Echinococcus multilocularis	hexokinase	0.129	1	1
Onchocerca volvulus	Hexokinase homolog	0.0809	0.6218	0.6214
Brugia malayi	Receptor family ligand binding region containing protein	0.0032	0.0101	0.0092
Schistosoma mansoni	pyruvate kinase	0.0036	0.0132	0.0123
Loa Loa (eye worm)	hexokinase	0.0809	0.6218	0.6218
Chlamydia trachomatis	pyruvate kinase	0.0036	0.0132	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Echinococcus multilocularis	hexokinase type 2	0.129	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0041
Loa Loa (eye worm)	hexokinase type II	0.129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0681	0.0681
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.0132	0.0123
Trypanosoma brucei	hexokinase	0.129	1	1
Echinococcus multilocularis	pyruvate kinase	0.0028	0.0073	0.0064
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0104	0.067	0.0661
Loa Loa (eye worm)	glutamate receptor	0.0124	0.0829	0.0829
Brugia malayi	hypothetical protein	0.0039	0.0154	0.0145
Trypanosoma cruzi	hexokinase, putative	0.129	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0141	0.0963	0.0954
Echinococcus granulosus	Niemann Pick C1 protein	0.0151	0.1038	0.103
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0051	0.3831
Echinococcus multilocularis	Niemann Pick C1 protein	0.0106	0.0681	0.0673
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0051	0.3831
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0107	0.0694	0.0686
Echinococcus granulosus	hexokinase	0.129	1	1
Echinococcus multilocularis	protein patched	0.0045	0.0207	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0051

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 847928