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

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Giardia lamblia	Pyruvate kinase	0.0036	0.0132	0.5
Loa Loa (eye worm)	hypothetical protein	0.088	0.6773	0.6773
Plasmodium falciparum	pyruvate kinase	0.0036	0.0132	0.0132
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0207	0.0198
Loa Loa (eye worm)	hexokinase	0.129	1	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0036	0.0132	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0106	0.0681	0.0638
Leishmania major	hexokinase, putative	0.129	1	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0106	0.0681	0.0673
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	0.1846	0.1839
Echinococcus granulosus	expressed conserved protein	0.0099	0.0631	0.0622
Schistosoma mansoni	hypothetical protein	0.0039	0.0154	0.0145
Brugia malayi	metabotropic glutamate receptor type 2	0.0061	0.0327	0.0318
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.3831
Loa Loa (eye worm)	hexokinase	0.0809	0.6218	0.6218
Echinococcus multilocularis	Niemann Pick C1 protein	0.0106	0.0681	0.0673
Echinococcus multilocularis	hexokinase	0.129	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0047	0.0047
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0132	0.0132
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Echinococcus multilocularis	pyruvate kinase	0.0036	0.0132	0.0123
Loa Loa (eye worm)	glutamate receptor	0.0124	0.0829	0.0829
Brugia malayi	Hexokinase family protein	0.129	1	1
Brugia malayi	hypothetical protein	0.0254	0.1846	0.1839
Loa Loa (eye worm)	hypothetical protein	0.041	0.3077	0.3077
Treponema pallidum	hexokinase (hxk)	0.129	1	0.5
Onchocerca volvulus		0.129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0287	0.0287
Onchocerca volvulus		0.129	1	1
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0051	0.3831
Brugia malayi	hexokinase type II	0.041	0.3077	0.3071
Echinococcus granulosus	hexokinase	0.129	1	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0124	0.0829	0.082
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0154	0.0145
Trypanosoma brucei	hexokinase, putative	0.129	1	1
Chlamydia trachomatis	pyruvate kinase	0.0036	0.0132	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0041
Brugia malayi	CHE-14 protein	0.0045	0.0207	0.0198
Echinococcus multilocularis	expressed conserved protein	0.0099	0.0631	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0051
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0051	0.0004
Echinococcus multilocularis	Niemann Pick C1 protein	0.0151	0.1038	0.103
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.0132	0.0123
Loa Loa (eye worm)	hexokinase type II	0.129	1	1
Onchocerca volvulus	Hexokinase homolog	0.0809	0.6218	0.6214
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0141	0.0963	0.0954
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0104	0.067	0.0661
Brugia malayi	hypothetical protein	0.0039	0.0154	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0051
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0032	0.0101	0.0101
Schistosoma mansoni	metabotropic glutamate receptor	0.0104	0.067	0.0661
Brugia malayi	Receptor family ligand binding region containing protein	0.0032	0.0101	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1055	0.1055
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0132	0.0132
Schistosoma mansoni	hexokinase	0.129	1	1
Onchocerca volvulus		0.129	1	1
Trypanosoma cruzi	hexokinase, putative	0.129	1	1
Leishmania major	hexokinase, putative	0.129	1	1
Echinococcus multilocularis	hexokinase	0.129	1	1
Echinococcus granulosus	pyruvate kinase	0.0036	0.0132	0.0123
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0132	0.0132
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Echinococcus granulosus	tumor protein p63	0.0362	0.2702	0.2695
Echinococcus granulosus	Niemann Pick C1 protein	0.0151	0.1038	0.103
Echinococcus granulosus	hexokinase type 2	0.129	1	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0153	0.1055	0.1046
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0207	0.0198
Leishmania major	pyruvate kinase	0.0036	0.0132	0.0082
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0258	0.0249
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0207	0.0198
Trypanosoma brucei	hexokinase	0.129	1	1
Onchocerca volvulus		0.0025	0.0051	0.0041
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.3831
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Trypanosoma cruzi	hexokinase, putative	0.129	1	1
Echinococcus granulosus	hexokinase	0.129	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0061	0.0327	0.0318
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0268	0.0259
Toxoplasma gondii	hexokinase	0.129	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0051	0.3831
Schistosoma mansoni	pyruvate kinase	0.0036	0.0132	0.0123
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0051	0.3831
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.087	0.6694	0.6691
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0207	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0051	0.3831
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0207	0.0207
Echinococcus multilocularis	hexokinase type 2	0.129	1	1
Plasmodium falciparum	hexokinase	0.129	1	1
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Echinococcus multilocularis	protein dispatched 1	0.0052	0.0257	0.0248
Loa Loa (eye worm)	hexokinase	0.0399	0.2991	0.2991
Echinococcus multilocularis	hexokinase	0.129	1	1
Echinococcus granulosus	hexokinase	0.129	1	1
Entamoeba histolytica	hexokinase 2	0.129	1	1
Onchocerca volvulus		0.0052	0.0258	0.0249
Onchocerca volvulus		0.0809	0.6218	0.6214
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0051	0.0004
Schistosoma mansoni	hypothetical protein	0.0044	0.0194	0.0185
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.0132	0.0123
Echinococcus granulosus	pyruvate kinase	0.0036	0.0132	0.0123
Echinococcus multilocularis	pyruvate kinase	0.0036	0.0132	0.0123
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Schistosoma mansoni	patched 1	0.0045	0.0207	0.0198
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0153	0.1055	0.1046
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0032	0.0101	0.0101
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0036	0.0132	1
Leishmania major	pyruvate kinase	0.0036	0.0132	0.0082
Echinococcus multilocularis	protein patched	0.0045	0.0207	0.0198
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0154	0.0145
Schistosoma mansoni	hypothetical protein	0.0052	0.0258	0.0249
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0113	0.0737	0.0728
Schistosoma mansoni	pyruvate kinase	0.0036	0.0132	0.0123
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0051	0.3831
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0104	0.067	0.0661
Plasmodium vivax	pyruvate kinase, putative	0.0036	0.0132	0.0132
Onchocerca volvulus	Pyruvate kinase homolog	0.0036	0.0132	0.0123
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0107	0.0694	0.0686
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0235	0.0235
Loa Loa (eye worm)	hexokinase	0.129	1	1
Onchocerca volvulus		0.0053	0.0268	0.0259
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0207	0.0207
Echinococcus multilocularis	tumor protein p63	0.0362	0.2702	0.2695
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0051	0.3831
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0268	0.0268
Entamoeba histolytica	hexokinase 1	0.129	1	1
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0036	0.0132	0.0123
Loa Loa (eye worm)	hypothetical protein	0.041	0.3077	0.3077
Echinococcus multilocularis	pyruvate kinase	0.0028	0.0073	0.0064
Loa Loa (eye worm)	hypothetical protein	0.002	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0101	0.0101
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0041
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0051	0.0004
Echinococcus granulosus	survival motor neuron protein 1	0.0254	0.1846	0.1839
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0258	0.0249
Plasmodium vivax	hexokinase, putative	0.129	1	1
Brugia malayi	Hexokinase family protein	0.0809	0.6218	0.6214
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0036	0.0132	0.0123
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0051	0.3831
Trypanosoma brucei	hexokinase	0.129	1	1
Mycobacterium ulcerans	pyruvate kinase	0.0036	0.0132	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0025	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0681	0.0681
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.3831
Echinococcus granulosus	Niemann Pick C1 protein	0.0106	0.0681	0.0673
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0132	0.0132
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0154	0.0145
Entamoeba histolytica	hypothetical protein	0.0039	0.0154	0.0108
Brugia malayi	Hexokinase family protein	0.0399	0.2991	0.2984

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

Search by Saint Jude

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 847928