TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.324 | Formula: C16H17N3O4
H donors: 0 H acceptors: 4 LogP: 0.33 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COCC(=O)C1CCn2c1nc1c2C(=O)C(=C(C1=O)N1CC1)C
InChi: 1S/C16H17N3O4/c1-8-12(18-5-6-18)15(22)11-13(14(8)21)19-4-3-9(16(19)17-11)10(20)7-23-2/h9H,3-7H2,1-2H3
InChiKey: CJQLOVYMEFSRDC-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
Trichomonas vaginalis	CK1 family protein kinase	0.0045	0.7296	1
Schistosoma mansoni	cpg binding protein	0.0028	0.4439	0.4403
Entamoeba histolytica	casein kinase 1, putative	0.0045	0.7296	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.8876	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7379	0.7362
Plasmodium vivax	casein kinase 1, putative	0.0045	0.7296	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0711	0.0651
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.7379	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7379	0.7362
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7379	0.7362
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.7379	1
Onchocerca volvulus		0.0045	0.7296	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0603	0.0826
Trypanosoma brucei	casein kinase I, isoform 2	0.0045	0.7296	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.7379	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.7379	1
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0045	0.7296	0.987
Leishmania major	casein kinase, putative	0.0045	0.7296	0.5
Echinococcus multilocularis	casein kinase I delta	0.0045	0.7296	0.9876
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.1014	0.0453
Echinococcus multilocularis	casein kinase I delta	0.0045	0.7296	0.9876
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4439	0.5381
Trichomonas vaginalis	hypothetical protein	0.0003	0.0082	0.0113
Echinococcus multilocularis	casein kinase I alpha	0.0045	0.7296	0.9876
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0045	0.7296	0.987
Trichomonas vaginalis	helicase, putative	0.0006	0.0603	0.0826
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Trichomonas vaginalis	CK1 family protein kinase	0.0045	0.7296	1
Echinococcus granulosus	casein kinase I alpha	0.0045	0.7296	0.9876
Trypanosoma cruzi	casein kinase, putative	0.0045	0.7296	1
Echinococcus multilocularis	casein kinase I alpha	0.0045	0.7296	0.9876
Schistosoma mansoni	cpg binding protein	0.003	0.4722	0.4688
Brugia malayi	casein kinase I	0.0045	0.7296	0.987
Echinococcus granulosus	casein kinase I delta	0.0045	0.7296	0.9876
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0603	0.0826
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0191	0.0127
Brugia malayi	casein kinase 1, delta	0.0045	0.7296	0.987
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0003	0.0082	0.0113
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.7379	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0603	0.0826
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0045	0.7296	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0603	0.0826
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0603	0.0826
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Echinococcus multilocularis	casein kinase I alpha	0.0045	0.7296	0.9876
Giardia lamblia	Kinase, CK1 Casein kinase	0.0045	0.7296	0.5
Echinococcus granulosus	casein kinase I alpha	0.0045	0.7296	0.9876
Echinococcus granulosus	cpg binding protein	0.003	0.4722	0.6015
Echinococcus granulosus	casein kinase I delta	0.0045	0.7296	0.9876
Schistosoma mansoni	protein kinase	0.0045	0.7296	0.7279
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.7379	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0603	0.0826
Trypanosoma cruzi	casein kinase, putative	0.0045	0.7296	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0603	0.0826
Echinococcus granulosus	casein kinase i	0.0045	0.7296	0.9876
Trypanosoma cruzi	casein kinase, putative	0.0045	0.7296	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.1014	0.0453
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0603	0.0826
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Onchocerca volvulus		0.0044	0.7202	0.9669
Trichomonas vaginalis	CK1 family protein kinase	0.0045	0.7296	1
Loa Loa (eye worm)	CK1/CK1/CK1-D protein kinase	0.0045	0.7296	0.987
Echinococcus multilocularis	cpg binding protein	0.003	0.4722	0.6015
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.7296	0.7279
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4439	0.5396
Entamoeba histolytica	casein kinase, putative	0.0045	0.7296	1
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0044	0.7202	0.987
Plasmodium falciparum	casein kinase 1	0.0045	0.7296	1
Echinococcus granulosus	casein kinase I alpha	0.0045	0.7296	0.9876
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826
Trypanosoma cruzi	casein kinase, putative	0.0045	0.7296	1
Echinococcus multilocularis	casein kinase i	0.0045	0.7296	0.9876
Schistosoma mansoni	cpg binding protein	0.003	0.4722	0.4688
Trichomonas vaginalis	conserved hypothetical protein	0.0003	0.0082	0.0113
Trypanosoma cruzi	casein kinase, putative	0.0045	0.7296	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0603	0.0826

Activities

Activity type	Activity value	Assay description	Source	Reference
Log LC50 (ADMET)	ND 0	Concentration required for 50% lethality, evaluated on 60 different cancer cell line screens	ChEMBL.	7837221

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

No external resources registered for this compound

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 19216