TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 311.401 | Formula: C17H17N3OS
H donors: 0 H acceptors: 2 LogP: 3.29 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1)N(C(=O)c1ccc(s1)c1cnn(c1)C)C
InChi: 1S/C17H17N3OS/c1-12-5-4-6-14(9-12)20(3)17(21)16-8-7-15(22-16)13-10-18-19(2)11-13/h4-11H,1-3H3
InChiKey: MWGLZYQJVWWYDO-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
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0083	0.2594	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1621	0.1621
Schistosoma mansoni	DNA helicase recq5	0.0064	0.1621	0.2807
Trichomonas vaginalis	DNA helicase recq, putative	0.0083	0.2594	0.3871
Entamoeba histolytica	glycogen phosphorylase, putative	0.0053	0.1048	0.2261
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0053	0.1048	0.5
Entamoeba histolytica	glycogen phosphorylase, putative	0.0123	0.4637	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0168	0.6981	1
Giardia lamblia	Glycogen phosphorylase	0.0123	0.4637	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0083	0.2594	1
Schistosoma mansoni	glycogen phosphorylase	0.0123	0.4637	0.803
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0748	0.0756
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0064	0.1621	0.2051
Schistosoma mansoni	blooms syndrome DNA helicase	0.0123	0.4639	0.8034
Trichomonas vaginalis	DNA helicase recq, putative	0.0156	0.6324	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0238	0.0649
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0748	0.0756
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0748	0.1295
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0748	0.0756
Echinococcus multilocularis	glycogen phosphorylase	0.0123	0.4637	0.6524
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0064	0.1621	0.4422
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0238	0.0917
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0238	0.0238
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0064	0.1621	0.2051
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0104	0.3666	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.6981	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0064	0.1621	0.4422
Brugia malayi	Bloom's syndrome protein homolog	0.0156	0.6324	0.9026
Echinococcus multilocularis	glycogen phosphorylase	0.0123	0.4637	0.6524
Schistosoma mansoni	alpha-glucosidase	0.0145	0.5774	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0064	0.1621	0.2051
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0123	0.4637	0.7228
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0168	0.6981	0.6981
Loa Loa (eye worm)	RecQ helicase	0.0156	0.6324	0.6324
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0238	0.0513
Treponema pallidum	ATP-dependent DNA helicase	0.0033	0.0000000013634	0.5
Schistosoma mansoni	alpha glucosidase	0.0037	0.0238	0.0412
Schistosoma mansoni	glycogen phosphorylase	0.0053	0.1048	0.1815
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0238	0.0513
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0748	0.0748
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0083	0.2594	1
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0123	0.4637	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0123	0.4637	0.6524
Schistosoma mansoni	DNA helicase recq1	0.0064	0.1621	0.2807
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0105	0.3731	0.5
Schistosoma mansoni	alpha-glucosidase	0.0145	0.5774	1
Echinococcus granulosus	glycogen phosphorylase	0.0123	0.4637	0.6524
Entamoeba histolytica	recQ family helicase, putative	0.0083	0.2594	0.5594
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.6981	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0064	0.1621	0.1621
Brugia malayi	carbohydrate phosphorylase	0.0123	0.4637	0.6524
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0748	0.0756
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0748	0.1295
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0053	0.1048	0.5
Echinococcus granulosus	glycogen phosphorylase	0.0123	0.4637	0.6524
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0748	0.0756
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0064	0.1621	0.2051
Schistosoma mansoni	glycogen phosphorylase	0.0123	0.4637	0.803
Entamoeba histolytica	glycogen phosphorylase, putative	0.0123	0.4637	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0156	0.6324	1
Echinococcus granulosus	Glycosyl transferase family 35	0.0123	0.4637	0.6524
Echinococcus granulosus	bloom syndrome protein	0.0156	0.6324	0.9026
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0123	0.4637	0.7228
Loa Loa (eye worm)	glycogen phosphorylase	0.0123	0.4637	0.4637
Entamoeba histolytica	glycogen phosphorylase, putative	0.0053	0.1048	0.2261
Chlamydia trachomatis	glycogen phosphorylase	0.0123	0.4637	0.5
Entamoeba histolytica	glycogenphosphorylase, putative	0.0053	0.1048	0.2261
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0064	0.1621	0.2051
Echinococcus multilocularis	bloom syndrome protein	0.0156	0.6324	0.9026
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0064	0.1621	0.2051
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0238	0.0917
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0168	0.6981	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0748	0.1295
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0137	0.5352	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 at 1 uM after 10 mins by cell-free assay	ChEMBL.	25259513
Inhibition (binding)	= 16 %	Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 at 1 uM after 20 mins by cell-free assay	ChEMBL.	25259513

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: CHEMBL3342521

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 934998