TDR Targets

Basic information

Technical information

TDR Targets ID: 256580
Name: ethyl 4-[(2-cyanoaziridine-1-carbonyl)amino]b enzoate
MW: 259.261 | Formula: C13H13N3O3
H donors: 1 H acceptors: 3 LogP: 0.92 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CC1C#N
InChi: 1S/C13H13N3O3/c1-2-19-12(17)9-3-5-10(6-4-9)15-13(18)16-8-11(16)7-14/h3-6,11H,2,8H2,1H3,(H,15,18)
InChiKey: LWTHTLOZGBUMNC-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

4-[[(2-cyano-1-aziridinyl)-oxomethyl]amino]benzoic acid ethyl ester
ethyl 4-[(2-cyanoaziridin-1-yl)carbonylamino]benzoate
4-[(2-cyanoethylenimine-1-carbonyl)amino]benzoic acid ethyl ester

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
Entamoeba histolytica	aldose reductase, putative	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Echinococcus granulosus	tar DNA binding protein	0.0066	0.3383	0.3383
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1302	0.1302
Echinococcus granulosus	hypothetical protein	0.0163	1	1
Loa Loa (eye worm)	RNA binding protein	0.0066	0.3383	0.3383
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Onchocerca volvulus		0.0163	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0163	1	1
Schistosoma mansoni	aldo-keto reductase	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3383	0.3383
Toxoplasma gondii	aldose reductase, putative	0.0163	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0163	1	1
Onchocerca volvulus		0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Loa Loa (eye worm)	oxidoreductase	0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Loa Loa (eye worm)	hypothetical protein	0.0163	1	1
Loa Loa (eye worm)	oxidoreductase	0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0163	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.2423	0.2423
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase	0.0163	1	1
Schistosoma mansoni	pol-related	0.0163	1	1
Loa Loa (eye worm)	oxidoreductase	0.0163	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0163	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0163	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.3383	0.3383
Leishmania major	prostaglandin f synthase, putative	0.0163	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0163	1	1
Giardia lamblia	Aldose reductase	0.0163	1	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.3383	0.3383
Brugia malayi	NADH-dependent xylose reductase	0.0047	0.21	0.21
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3383	0.3383
Onchocerca volvulus		0.0163	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3383	0.3383
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.2423	0.2423
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.3383	0.3383
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0047	0.21	0.21
Echinococcus multilocularis	aldo keto reductase	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase	0.0163	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3383	0.3383
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0163	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.3383	0.3383
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.2423	0.2423
Onchocerca volvulus		0.0163	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Echinococcus multilocularis	aldehyde reductase	0.0116	0.6779	0.6779
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase	0.0163	1	1
Echinococcus granulosus	aldo keto reductase	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Onchocerca volvulus		0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Entamoeba histolytica	aldose reductase, putative	0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Echinococcus granulosus	aldo keto reductase	0.0163	1	1
Echinococcus granulosus	aldo keto reductase	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0163	1	1
Brugia malayi	TAR-binding protein	0.0066	0.3383	0.3383
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0163	1	1
Mycobacterium ulcerans	oxidoreductase	0.0163	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0116	0.6779	0.5922
Plasmodium falciparum	aldo-keto reductase, putative	0.0047	0.21	0.5
Echinococcus granulosus	aldehyde reductase	0.0116	0.6779	0.6779
Trichomonas vaginalis	aldo/keto reductase, putative	0.0163	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0047	0.21	0.21
Onchocerca volvulus		0.0163	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3383	0.3383
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0047	0.21	0.5
Loa Loa (eye worm)	oxidoreductase	0.0163	1	1
Entamoeba histolytica	aldose reductase, putative	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0047	0.21	0.5
Schistosoma mansoni	potassium channel beta	0.0047	0.21	0.21
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0047	0.21	0.21
Leishmania major	aldo-keto reductase-like protein	0.0163	1	1
Giardia lamblia	Aldose reductase	0.0163	1	0.5
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0047	0.21	0.21
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2423	0.2423
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.1302	0.1302
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0163	1	1
Schistosoma mansoni	aldo-keto reductase	0.0163	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0163	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0163	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0163	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0047	0.21	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0163	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0047	0.21	0.21
Brugia malayi	RNA binding protein	0.0066	0.3383	0.3383
Trichomonas vaginalis	aldo-keto reductase, putative	0.0163	1	1
Schistosoma mansoni	hypothetical protein	0.0036	0.1302	0.1302
Loa Loa (eye worm)	oxidoreductase	0.0163	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.1 uM	Inhibition of cell growth in (MCF7 breast) dox cell line	ChEMBL.	9986721
IC50 (functional)	= 2.1 uM	Inhibition of cell growth in (MCF7 breast) dox cell line	ChEMBL.	9986721
IC50 (functional)	= 2.3 uM	Inhibition of cell growth in drug sensitive MCF-7 breast cell line	ChEMBL.	9986721
IC50 (functional)	= 2.3 uM	Inhibition of cell growth in drug sensitive MCF-7 breast cell line	ChEMBL.	9986721
IC50 (functional)	= 2.5 uM	Inhibition of cell growth in drug sensitive WiDr colon cell line	ChEMBL.	9986721
IC50 (functional)	= 2.5 uM	Inhibition of cell growth in drug sensitive WiDr colon cell line	ChEMBL.	9986721
IC50 (functional)	= 2.9 uM	Inhibition of cell growth in (A-549) lung cell line	ChEMBL.	9986721
IC50 (functional)	= 2.9 uM	Inhibition of cell growth in (A-549) lung cell line	ChEMBL.	9986721
IC50 (functional)	= 3 uM	Inhibition of cell growth in drug sensitive 8226 myeloma cell line	ChEMBL.	9986721
IC50 (functional)	= 3 uM	Inhibition of cell growth in drug resistant 8226 myeloma cell line	ChEMBL.	9986721
IC50 (functional)	= 3 uM	Inhibition of cell growth in drug sensitive 8226 myeloma cell line	ChEMBL.	9986721
IC50 (functional)	= 3 uM	Inhibition of cell growth in drug resistant 8226 myeloma cell line	ChEMBL.	9986721
IC50 (functional)	= 3.3 uM	Inhibition of cell growth in (MCF7 breast) mitox cell line	ChEMBL.	9986721
IC50 (functional)	= 3.3 uM	Inhibition of cell growth in (MCF7 breast) mitox cell line	ChEMBL.	9986721
IC50 (functional)	= 4.2 uM	Inhibition of cell growth in drug resistant WiDr colon cell line	ChEMBL.	9986721
IC50 (functional)	= 4.2 uM	Inhibition of cell growth in drug resistant WiDr colon cell line	ChEMBL.	9986721
IC50 (functional)	= 5.8 uM	Inhibition of cell growth in (A375) melan cell line	ChEMBL.	9986721
IC50 (functional)	= 5.8 uM	Inhibition of cell growth in (A375) melan cell line	ChEMBL.	9986721
IC50 (functional)	= 7.7 uM	Inhibition of cell growth in (OVCAR3) ovarian cell line	ChEMBL.	9986721
IC50 (functional)	= 7.7 uM	Inhibition of cell growth in (OVCAR3) ovarian cell line	ChEMBL.	9986721
IC50 (functional)	= 9.7 uM	Inhibition of cell growth in drug sensitive L1210 leukemia cell line determined by MTT assay	ChEMBL.	9986721
IC50 (functional)	= 9.7 uM	Inhibition of cell growth in (L1210 leukemia) MDR cells determined by MTT assay	ChEMBL.	9986721
IC50 (functional)	= 9.7 uM	Inhibition of cell growth in drug sensitive L1210 leukemia cell line determined by MTT assay	ChEMBL.	9986721
IC50 (functional)	= 9.7 uM	Inhibition of cell growth in (L1210 leukemia) MDR cells determined by MTT assay	ChEMBL.	9986721

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	9986721
Homo sapiens	ChEMBL23	9986721

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

PubChem: 9899885

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 256580