TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 681.782 | Formula: C31H35N7O7S2
H donors: 2 H acceptors: 7 LogP: 4.67 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1Oc1c(OCCOC(=O)Nc2ccccn2)nc(nc1NS(=O)(=O)c1ccc(cn1)C(C)C)N1CCSCC1
InChi: 1S/C31H35N7O7S2/c1-21(2)22-11-12-26(33-20-22)47(40,41)37-28-27(45-24-9-5-4-8-23(24)42-3)29(36-30(35-28)38-14-18-46-19-15-38)43-16-17-44-31(39)34-25-10-6-7-13-32-25/h4-13,20-21H,14-19H2,1-3H3,(H,32,34,39)(H,35,36,37)
InChiKey: FCGUSVKFZTVUQB-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Endothelin receptor ET-A	Starlite/ChEMBL	No references
Homo sapiens	endothelin receptor type B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Endothelin receptor ET-A	426 aa	412 aa	21.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Endothelin receptor ET-A	426 aa	412 aa	20.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.3325	1
Schistosoma mansoni	glutamate receptor NMDA	0.0109	0.6771	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0055	0.2852	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0016	0	0.5
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0055	0.2852	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0033	0.1198	0.1198
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0022	0.0391	0.0391
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0077	0.4427	0.4427
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0033	0.1198	0.1198
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0022	0.0391	0.0391
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0016	0	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0022	0.0391	0.0578
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0022	0.0391	0.0391
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0022	0.0391	0.0391
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.2934	0.8824
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0088	0.5197	0.5197
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0033	0.1198	0.1198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0055	0.2852	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.3325	1
Schistosoma mansoni	ATP-binding cassette transporter	0.0022	0.0391	0.0578
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0055	0.2852	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Echinococcus multilocularis	NMDA receptor	0.0022	0.0391	0.0391
Echinococcus granulosus	glutamate receptor 2	0.0033	0.1198	0.1198
Onchocerca volvulus		0.0016	0	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0077	0.439	0.439
Chlamydia trachomatis	glutamine binding protein	0.0055	0.2852	0.5
Plasmodium vivax	vivapain-2	0.0016	0	0.5
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0022	0.0391	0.0391
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0016	0	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.3325	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0088	0.5197	0.5197
Schistosoma mansoni	glutamate receptor kainate	0.0022	0.0391	0.0578
Brugia malayi	Glutamate receptor 2 precursor	0.0022	0.0391	1
Leishmania major	cathepsin L-like protease	0.0062	0.3325	1
Plasmodium vivax	vivapain-2	0.0016	0	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0033	0.1198	0.1198
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0022	0.0391	0.0391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0022	0.0391	0.0578
Schistosoma mansoni	glutamate receptor NMDA	0.0022	0.0391	0.0578
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Onchocerca volvulus		0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0016	0	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0022	0.0391	0.0578
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0049	0.236	0.7098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0016	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Onchocerca volvulus		0.0016	0	0.5
Toxoplasma gondii	cathepsin CPL	0.0016	0	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0033	0.1198	0.1198
Onchocerca volvulus	Cathepsin L homolog	0.0016	0	0.5
Leishmania major	cathepsin L-like protease	0.0062	0.3325	1
Leishmania major	cathepsin L-like protease	0.0062	0.3325	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0022	0.0391	0.0391
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.0077	0.439	0.439
Loa Loa (eye worm)	glutamate receptor 2	0.0022	0.0391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0022	0.0391	0.0391
Echinococcus multilocularis	nmda type glutamate receptor	0.0154	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0033	0.1198	0.1198
Onchocerca volvulus		0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0022	0.0391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.3325	0.5
Onchocerca volvulus		0.0016	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0022	0.0391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Schistosoma mansoni	hypothetical protein	0.0022	0.0391	0.0578
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Onchocerca volvulus		0.0016	0	0.5
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0022	0.0391	0.0391
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.3325	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0055	0.2852	0.5
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0033	0.1198	0.1198
Onchocerca volvulus		0.0016	0	0.5
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0022	0.0391	0.0391
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0016	0	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0022	0.0391	0.0578
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0033	0.1198	0.1198
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0033	0.1198	0.1198

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.001 uM	Receptor binding affinity was determined against [125I]-ET-1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.001 uM	Receptor binding affinity was determined against [125I]-ET-1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.014 uM	Receptor binding affinity was determined against [125I]-ET-1 with membranes prepared from human placenta for ETB receptor	ChEMBL.	No reference
IC50 (binding)	= 0.014 uM	Receptor binding affinity was determined against [125I]-ET-1 with membranes prepared from human placenta for ETB receptor	ChEMBL.	No reference
Kd (functional)	= 6.8	Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)	ChEMBL.	No reference
pA2 (functional)	= 6.8	Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)	ChEMBL.	No reference

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: CHEMBL308088

Bibliographic References

No literature references available for this target.

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Detailed information for compound 116298