TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 695.309 | Formula: C40H37ClNO4S2-
H donors: 1 H acceptors: 2 LogP: 8.61 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C1CCCCN1CCC=C(c1sccc1COc1cccc2c1cccc2)c1sccc1COc1cccc2c1cccc2.[Cl-]
InChi: 1S/C40H37NO4S2.ClH/c42-40(43)35-17-5-6-22-41(35)23-9-16-34(38-30(20-24-46-38)26-44-36-18-7-12-28-10-1-3-14-32(28)36)39-31(21-25-47-39)27-45-37-19-8-13-29-11-2-4-15-33(29)37;/h1-4,7-8,10-16,18-21,24-25,35H,5-6,9,17,22-23,26-27H2,(H,42,43);1H/p-1
InChiKey: JGKCGZSKAHKUQQ-UHFFFAOYSA-M

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)	hypothetical protein	0.0092	0.5263	1
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.002	0.0653	0.5
Echinococcus granulosus	tar DNA binding protein	0.0062	0.3341	0.3341
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0092	0.5263	0.5263
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Giardia lamblia	Thymus-specific serine protease precursor	0.002	0.0653	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.002	0.0653	0.0653
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Brugia malayi	Serine protease Z688.6 precursor	0.002	0.0653	0.1241
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.3341	0.6349
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.3341	0.6349
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.002	0.0653	0.5
Giardia lamblia	Serine peptidase, putative	0.002	0.0653	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.3341	0.3341
Onchocerca volvulus		0.002	0.0653	1
Brugia malayi	RNA binding protein	0.0062	0.3341	0.6349
Brugia malayi	Cytochrome P450 family protein	0.0025	0.1007	0.1914
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2236	0.2236
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2236	0.2236
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2236	0.2236
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.036	0.5
Echinococcus multilocularis	geminin	0.0165	1	1
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.002	0.0653	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2236	0.2236
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0653	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.3341	0.6349
Brugia malayi	Serine protease Z688.6 precursor	0.002	0.0653	0.1241
Loa Loa (eye worm)	hypothetical protein	0.0092	0.5263	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2236	0.2236
Brugia malayi	TAR-binding protein	0.0062	0.3341	0.6349
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.002	0.0653	0.0653
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3341	0.3341
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0092	0.5263	0.5263
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.036	0.0684
Brugia malayi	Cytochrome P450 family protein	0.0015	0.036	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0092	0.5263	1
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0653	0.5
Brugia malayi	Cytochrome P450 family protein	0.0015	0.036	0.0684
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.036	0.0684
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.2236	0.425
Loa Loa (eye worm)	RNA binding protein	0.0062	0.3341	0.6349
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.1007	0.1914
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0015	0.036	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3341	0.3341
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.002	0.0653	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.002	0.0653	0.5
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0092	0.5263	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.036	0.0684
Leishmania major	cytochrome p450-like protein	0.0015	0.036	0.5
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.002	0.0653	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3341	0.3341
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.002	0.0653	0.0653
Loa Loa (eye worm)	hypothetical protein	0.002	0.0653	0.1241
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0092	0.5263	0.5263
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.2236	0.425
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2236	0.2236
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3341	0.3341
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.002	0.0653	0.5
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.002	0.0653	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.002	0.0653	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.002	0.0653	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.002	0.0653	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2236	0.2236
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3341	0.3341

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibition of GAT1 transport activity	ChEMBL.	16246548

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: 434601

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 348904