TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.364 | Formula: C15H15N3O2S
H donors: 0 H acceptors: 3 LogP: 3.12 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1sc(nc1C)c1nc2c(n1C)cccc2
InChi: 1S/C15H15N3O2S/c1-4-20-15(19)12-9(2)16-14(21-12)13-17-10-7-5-6-8-11(10)18(13)3/h5-8H,4H2,1-3H3
InChiKey: WNCUIELWBFNEBB-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

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)	AGC/PKC/ETA protein kinase	0.0032	0.1961	0.2451
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0042	0.3015	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0017	0.0473	0.0473
Onchocerca volvulus		0.0042	0.3015	1
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.3015	1
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.1961	0.1961
Echinococcus multilocularis	serine threonine protein kinase	0.0099	0.8768	0.8768
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0042	0.3015	1
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0473	0.0473
Brugia malayi	Synaptic glycoprotein SC2	0.0042	0.3015	0.3634
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0042	0.3015	1
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0473	0.057
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0017	0.0473	0.0473
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Entamoeba histolytica	hypothetical protein	0.0042	0.3015	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0042	0.3015	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0042	0.3015	0.3015
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0017	0.0473	0.0473
Echinococcus multilocularis	protein kinase c iota type	0.0029	0.1705	0.1705
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0017	0.0473	0.0591
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0042	0.3015	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	0.5
Schistosoma mansoni	unc-13 (munc13)	0.0015	0.0218	0.0218
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.3015	1
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0473	0.057
Echinococcus granulosus	protein kinase c iota type	0.0029	0.1705	0.1705
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0042	0.3015	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0017	0.0473	0.0591
Echinococcus granulosus	protein kinase c epsilon type	0.0032	0.1961	0.1961
Loa Loa (eye worm)	hypothetical protein	0.008	0.6769	0.846
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0017	0.0473	0.0591
Echinococcus multilocularis	RNA directed DNA polymerase	0.008	0.6769	0.6769
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0042	0.3015	0.3768
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0017	0.0473	0.0591
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0017	0.0473	0.0473
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0042	0.3015	0.3015
Echinococcus granulosus	RNA directed DNA polymerase	0.008	0.6769	0.6769
Giardia lamblia	Synaptic glycoprotein SC2	0.0042	0.3015	0.5
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0017	0.0473	0.0473
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0017	0.0473	0.0591
Echinococcus granulosus	NDR protein kinase	0.0017	0.0473	0.0473
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0042	0.3015	0.3634
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	1
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0473	0.057
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0017	0.0473	0.0473
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0017	0.0473	0.0473
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0042	0.3015	1
Schistosoma mansoni	unc-13 (munc13)	0.0015	0.0218	0.0218
Echinococcus multilocularis	unc 13 (munc13)	0.0015	0.0218	0.0218
Echinococcus granulosus	protein kinase C gamma type	0.0099	0.8768	0.8768
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0218	0.0273
Echinococcus granulosus	serine:threonine protein kinase N2	0.0017	0.0473	0.0473
Brugia malayi	Hr1 repeat family protein	0.0017	0.0473	0.057
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0017	0.0473	0.0473
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0017	0.0473	0.057
Loa Loa (eye worm)	hypothetical protein	0.0092	0.8001	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0083	0.7063	0.8827
Loa Loa (eye worm)	hypothetical protein	0.0042	0.3015	0.3768
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0473	0.0591
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0473	0.0473
Echinococcus granulosus	synaptic glycoprotein sc2	0.0042	0.3015	0.3015
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0473	0.0473
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	0.5
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0042	0.3015	1
Schistosoma mansoni	atypical protein kinase C	0.0029	0.1705	0.1705
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0042	0.3015	0.5
Schistosoma mansoni	serine/threonine kinase	0.0017	0.0473	0.0473
Brugia malayi	Protein kinase c protein 2	0.0095	0.8295	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0042	0.3015	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0017	0.0473	0.0591
Plasmodium vivax	polyprenol reductase, putative	0.0042	0.3015	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Mycobacterium ulcerans	hypothetical protein	0.0042	0.3015	0.5
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0042	0.3015	0.3015
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0473	0.0146
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0042	0.3015	0.3015
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0015	0.0218	0.0218
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	0.5
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0042	0.3015	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0042	0.3015	0.3015
Loa Loa (eye worm)	hypothetical protein	0.0042	0.3015	0.3768
Plasmodium falciparum	polyprenol reductase, putative	0.0042	0.3015	0.5
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0042	0.3015	1
Echinococcus granulosus	unc 13 munc13	0.0015	0.0218	0.0218
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0017	0.0473	0.0473
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0473	0.0473
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.008	0.6769	0.6769
Schistosoma mansoni	protein kinase C	0.0015	0.0218	0.0218
Echinococcus multilocularis	protein kinase c epsilon type	0.0032	0.1961	0.1961
Brugia malayi	protein kinase C II.	0.0032	0.1961	0.2364
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0015	0.0218	0.0218
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0017	0.0473	0.0591

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 13.88 uM	Cytotoxicity against human SMMC7721 cells after 24 hrs by MTT assay	ChEMBL.	21115212
IC50 (functional)	> 20 uM	Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay	ChEMBL.	21115212

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21115212

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: CHEMBL1652046

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1506450