TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.355 | Formula: C20H20Cl2N2O4S
H donors: 3 H acceptors: 4 LogP: 3.79 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)n1c(SCc2cccc(c2)C)nc2c1cc(Cl)c(c2)Cl
InChi: 1S/C20H20Cl2N2O4S/c1-10-3-2-4-11(5-10)9-29-20-23-14-6-12(21)13(22)7-15(14)24(20)19-18(27)17(26)16(8-25)28-19/h2-7,16-19,25-27H,8-9H2,1H3/t16-,17-,18-,19?/m1/s1
InChiKey: XFHMVSHTEOTFNB-SLZIBOOSSA-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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.3985	0.3985
Plasmodium vivax	unspecified product	0.0042	0.1511	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Trypanosoma brucei	citrate synthase, putative	0.0042	0.1511	0.5
Echinococcus multilocularis	tar DNA binding protein	0.007	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.5389	0.5389
Plasmodium vivax	citrate synthase, mitochondrial precursor, putative	0.0042	0.1511	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5389	0.5389
Brugia malayi	hypothetical protein	0.004	0.0649	0.0649
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.3985	0.3985
Entamoeba histolytica	hypothetical protein	0.004	0.0649	0.5
Trypanosoma cruzi	citrate synthase, putative	0.0042	0.1511	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0649	0.0649
Loa Loa (eye worm)	citrate synthase	0.0042	0.1511	0.1511
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.3985	0.3985
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.3985	0.3568
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.3985	0.3568
Loa Loa (eye worm)	TAR-binding protein	0.007	1	1
Plasmodium vivax	unspecified product	0.0042	0.1511	0.5
Echinococcus granulosus	citrate synthase	0.0042	0.1511	0.0922
Entamoeba histolytica	hypothetical protein	0.004	0.0649	0.5
Brugia malayi	TAR-binding protein	0.007	1	1
Leishmania major	citrate synthase, putative	0.0042	0.1511	0.5
Trypanosoma cruzi	citrate synthase, putative	0.0042	0.1511	0.5
Echinococcus multilocularis	citrate synthase	0.0042	0.1511	0.0922
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.3985	0.3568
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.5389	0.5389
Loa Loa (eye worm)	RNA binding protein	0.007	1	1
Leishmania major	citrate synthase, putative	0.0042	0.1511	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0649	0.0649
Brugia malayi	RNA recognition motif domain containing protein	0.007	1	1
Toxoplasma gondii	citrate synthase I	0.0042	0.1511	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.5389	0.5389
Echinococcus granulosus	tar DNA binding protein	0.007	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.3985	0.3568
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Entamoeba histolytica	hypothetical protein	0.004	0.0649	0.5
Plasmodium falciparum	citrate synthase, mitochondrial, putative	0.0042	0.1511	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	1	1
Brugia malayi	Probable citrate synthase, mitochondrial precursor, putative	0.0042	0.1511	0.1511
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.3985	0.3985
Entamoeba histolytica	hypothetical protein	0.004	0.0649	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.3985	0.3985

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 30 uM	The inhibition of KB cell growth was determined	ChEMBL.	8071942

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: CHEMBL610966

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 1106958