TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.453 | Formula: C20H20FN3O5S
H donors: 1 H acceptors: 3 LogP: 1.95 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC[C@@H]1OCCN(C1)c1c(F)cc2c3c1N(C)Cc1n3c(c(c2=O)C(=O)O)sc1
InChi: 1S/C20H20FN3O5S/c1-22-6-10-9-30-19-14(20(26)27)18(25)12-5-13(21)16(17(22)15(12)24(10)19)23-3-4-29-11(7-23)8-28-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,26,27)/t11-/m1/s1
InChiKey: QODLQMRVDCCJTB-LLVKDONJSA-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
Schistosoma mansoni	tar DNA-binding protein	0.013	0.6692	0.635
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0936	0.0447
Schistosoma mansoni	tar DNA-binding protein	0.013	0.6692	0.635
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0512	0.5
Schistosoma mansoni	tar DNA-binding protein	0.013	0.6692	0.635
Leishmania major	hypothetical protein, conserved	0.0025	0.0512	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0512	0.5
Schistosoma mansoni	tar DNA-binding protein	0.013	0.6692	0.635
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0512	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0512	0.5
Echinococcus multilocularis	tar DNA binding protein	0.013	0.6692	0.635
Loa Loa (eye worm)	TAR-binding protein	0.013	0.6692	0.6513
Brugia malayi	RNA recognition motif domain containing protein	0.013	0.6692	0.6692
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0186	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0186	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0186	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0186	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0512	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0936	0.0936
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.5845	0.5621
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0186	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3105	0.2733
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.4974	0.4974
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0186	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0186	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0512	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.5845	0.5621
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0936	0.0936
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.4974	0.4702
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.013	0.6692	0.6513
Schistosoma mansoni	hypothetical protein	0.0069	0.3105	0.2393
Brugia malayi	RNA binding protein	0.013	0.6692	0.6692
Brugia malayi	TAR-binding protein	0.013	0.6692	0.6692
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0512	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0186	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.4974	0.4974
Loa Loa (eye worm)	RNA binding protein	0.013	0.6692	0.6513
Brugia malayi	hypothetical protein	0.0025	0.0512	0.0512
Schistosoma mansoni	tar DNA-binding protein	0.013	0.6692	0.635
Brugia malayi	MH2 domain containing protein	0.0116	0.5845	0.5845
Echinococcus granulosus	tar DNA binding protein	0.013	0.6692	0.635
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.3105	0.3105
Loa Loa (eye worm)	hypothetical protein	0.0101	0.4974	0.4702
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0936	0.0447

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.25 mg kg-1	Compound was tested for Therapeutic effects on systemic infections on mice by peroral administration	ChEMBL.	8064806
MIC (functional)	= 0.39 ug ml-1	Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli NIHJ JC-2 (Ec(N))	ChEMBL.	8064806
MIC (functional)	= 0.39 ug ml-1	Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli KC-14 (Ec(K))	ChEMBL.	8064806

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: CHEMBL1788210

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1526767