TDR Targets

Basic information

Technical information

TDR Targets ID: 1445060
Name: ethyl 5-[(3-cyanophenyl)methyl]-4-oxo-[1,2]ox azolo[5,4-d]pyrimidine-3-carboxylate
MW: 324.291 | Formula: C16H12N4O4
H donors: 0 H acceptors: 4 LogP: 1.43 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1noc2c1c(=O)n(cn2)Cc1cccc(c1)C#N
InChi: 1S/C16H12N4O4/c1-2-23-16(22)13-12-14(24-19-13)18-9-20(15(12)21)8-11-5-3-4-10(6-11)7-17/h3-6,9H,2,8H2,1H3
InChiKey: DQNSQDUFIFWSQW-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

ethyl 5-[(3-cyanophenyl)methyl]-4-oxo-isoxazolo[5,4-d]pyrimidine-3-carboxylate
5-[(3-cyanophenyl)methyl]-4-oxo-3-isoxazolo[5,4-d]pyrimidinecarboxylic acid ethyl ester
5-(3-cyanobenzyl)-4-keto-isoxazolo[5,4-d]pyrimidine-3-carboxylic acid ethyl ester
G662-0848
NCGC00132599-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	relaxin/insulin-like family peptide receptor 1	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	dual specificity	0.0384	0.3192	0.7747
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0083	0.0616	0.1495
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus granulosus	dual specificity	0.0384	0.3192	0.7747
Echinococcus granulosus	dual specificity	0.0384	0.3192	0.7747
Trichomonas vaginalis	CMGC family protein kinase	0.0384	0.3192	1
Onchocerca volvulus	Putative endochitinase	0.0075	0.055	0.592
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Onchocerca volvulus		0.012	0.093	1
Onchocerca volvulus		0.012	0.093	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0083	0.0616	0.6624
Loa Loa (eye worm)	haspin protein kinase	0.0493	0.4121	0.992
Leishmania major	serine/threonine kinase-like protein, putative	0.0089	0.0666	0.0439
Onchocerca volvulus	Putative endochitinase	0.0085	0.0628	0.6758
Trichomonas vaginalis	CMGC family protein kinase	0.0089	0.0666	0.2088
Giardia lamblia	Kinase, CMGC DYRK	0.0384	0.3192	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.093	0.2238
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0089	0.0666	0.1605
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.0826	0.2004
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Schistosoma mansoni	hypothetical protein	0.012	0.093	0.2256
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0083	0.0616	0.6624
Loa Loa (eye worm)	microfilarial chitinase	0.0073	0.0533	0.1284
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0083	0.0616	0.0616
Entamoeba histolytica	protein kinase, putative	0.0108	0.0826	0.2587
Mycobacterium ulcerans	oxidoreductase	0.0083	0.0616	0.0616
Mycobacterium ulcerans	monoamine oxidase	0.0083	0.0616	0.0616
Plasmodium falciparum	protoporphyrinogen oxidase	0.0083	0.0616	0.6624
Echinococcus multilocularis	dual specificity	0.0108	0.0826	0.2004
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Echinococcus granulosus	dual specificity	0.0108	0.0826	0.2004
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.012	0.093	0.2256
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0108	0.0826	0.1043
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.0826	0.0815
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0493	0.4121	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Schistosoma mansoni	hypothetical protein	0.0493	0.4121	1
Mycobacterium ulcerans	chitinase/cellulase	0.0064	0.0455	0.0455
Entamoeba histolytica	hypothetical protein	0.0108	0.0826	0.2587
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus multilocularis		0.0083	0.0616	0.1495
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0384	0.3192	0.7747
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Brugia malayi	GSG2	0.0493	0.4121	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.012	0.093	0.2256
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0089	0.0666	0.7169
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0616	0.1483
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0083	0.0616	0.1495
Trichomonas vaginalis	G protein-coupled receptor kinase, putative	0.0089	0.0666	0.2088
Brugia malayi	hypothetical protein	0.0083	0.0616	0.1495
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.0826	0.0815
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0384	0.3192	1
Loa Loa (eye worm)	chitinase I	0.0075	0.055	0.1325
Brugia malayi	amine oxidase, flavin-containing family protein	0.0083	0.0616	0.1495
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus granulosus	dual specificity	0.0384	0.3192	0.7747
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0493	0.4121	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.118	1	1
Onchocerca volvulus		0.0083	0.0616	0.6624
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0089	0.0666	0.0197
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0089	0.0666	0.0197
Entamoeba histolytica	protein kinase domain containing protein	0.0384	0.3192	1
Echinococcus multilocularis	hypothetical protein	0.0085	0.0633	0.1537
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0083	0.0616	0.6624
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0493	0.4121	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.093	0.2238
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0384	0.3192	1
Schistosoma mansoni	amine oxidase	0.0083	0.0616	0.1495
Entamoeba histolytica	chitinase, putative	0.0075	0.055	0.1724
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0793	0.1909
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0083	0.0616	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0455	0.1096
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0083	0.0616	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Loa Loa (eye worm)	cuticular endochitinase	0.0075	0.055	0.1325
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0384	0.3192	0.7685
Trichomonas vaginalis	CMGC family protein kinase	0.0384	0.3192	1
Trichomonas vaginalis	CMGC family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0083	0.0616	0.1495
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0108	0.0826	0.0631
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0616	0.1483
Echinococcus granulosus	mitogen activated protein kinase 15	0.0089	0.0666	0.1617
Leishmania major	UDP-galactopyranose mutase	0.0083	0.0616	0.0248
Plasmodium falciparum	MO15-related protein kinase	0.0089	0.0666	0.7169
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0089	0.0666	0.0197
Echinococcus multilocularis	cyclin dependent kinase 9	0.0089	0.0666	0.1617
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0793	0.1909
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0083	0.0616	0.1495
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0089	0.0666	0.1617
Trichomonas vaginalis	protein kinase atmrk1, putative	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0616	0.1483
Entamoeba histolytica	cell division protein kinase 2, putative	0.0089	0.0666	0.2088
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.0089	0.0666	0.0439
Onchocerca volvulus	Putative endochitinase	0.0075	0.055	0.592
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0089	0.0666	0.1617
Plasmodium vivax	hypothetical protein, conserved	0.0083	0.0616	0.6624
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus multilocularis	dual specificity	0.0384	0.3192	0.7747
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0384	0.3192	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Onchocerca volvulus	Putative endochitinase	0.0085	0.0628	0.6758
Echinococcus granulosus	cyclin dependent kinase 9	0.0089	0.0666	0.1617
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Onchocerca volvulus	Putative endochitinase	0.0085	0.0628	0.6758
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0089	0.0666	0.7169
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.012	0.093	0.2256
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0089	0.0666	0.1617
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0089	0.0666	0.1605
Trichomonas vaginalis	CMGC family protein kinase	0.0089	0.0666	0.2088
Brugia malayi	SWIRM domain containing protein	0.0083	0.0616	0.1495
Mycobacterium tuberculosis	Possible oxidoreductase	0.0083	0.0616	0.0182
Entamoeba histolytica	protein kinase, putative	0.0108	0.0826	0.2587
Trichomonas vaginalis	CMGC family protein kinase	0.0384	0.3192	1
Schistosoma mansoni	protein kinase	0.0089	0.0666	0.1617
Brugia malayi	endochitinase	0.0085	0.0628	0.1525
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0108	0.0826	0.1988
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0083	0.0616	0.0182
Brugia malayi	Endochitinase	0.0085	0.0628	0.1525
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0493	0.4121	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CMGC family protein kinase	0.0384	0.3192	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0616	0.1483
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0666	0.1617
Echinococcus granulosus	Pfam-B_8186 domain containing protein	0.0085	0.0633	0.1537
Schistosoma mansoni	hypothetical protein	0.0085	0.0633	0.1537
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0083	0.0616	0.6624
Plasmodium vivax	hypothetical protein, conserved	0.0083	0.0616	0.6624
Mycobacterium ulcerans	chitinase/cellulase	0.0064	0.0455	0.0455
Trichomonas vaginalis	CMGC family protein kinase	0.0089	0.0666	0.2088
Loa Loa (eye worm)	haspin protein kinase	0.0493	0.4121	0.992
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0089	0.0666	0.1617
Trichomonas vaginalis	CMGC family protein kinase	0.0384	0.3192	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0493	0.4121	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Brugia malayi	Cell division protein kinase 2	0.0089	0.0666	0.1617
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0089	0.0666	0.1617
Trichomonas vaginalis	CMGC family protein kinase	0.0384	0.3192	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Entamoeba histolytica	hypothetical protein	0.0085	0.0633	0.1984
Mycobacterium ulcerans	dehydrogenase	0.0083	0.0616	0.0616
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Echinococcus multilocularis	dual specificity	0.0384	0.3192	0.7747
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Entamoeba histolytica	protein kinase, putative	0.0384	0.3192	1
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0384	0.3192	1
Brugia malayi	Protein kinase domain containing protein	0.0108	0.0826	0.2004
Plasmodium vivax	hypothetical protein, conserved	0.012	0.093	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0083	0.0616	0.1495
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0666	0.2088
Toxoplasma gondii	hypothetical protein	0.012	0.093	0.1218
Schistosoma mansoni	amine oxidase	0.0083	0.0616	0.1495
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3192	0.7747
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0616	0.1483
Schistosoma mansoni	serine/threonine kinase	0.0089	0.0666	0.1617
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1097	0.9289	1
Loa Loa (eye worm)	haspin protein kinase	0.0497	0.4154	1
Trichomonas vaginalis	CAMK family protein kinase	0.0089	0.0666	0.2088
Trichomonas vaginalis	serine/threonine kinase, putative	0.0089	0.0666	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0616	0.1483
Entamoeba histolytica	protein kinase domain containing protein	0.0089	0.0666	0.2088
Brugia malayi	endochitinase	0.0075	0.055	0.1336
Plasmodium falciparum	conserved protein, unknown function	0.012	0.093	1
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0666	0.1617
Entamoeba histolytica	protein kinase domain containing protein	0.0108	0.0826	0.2587
Brugia malayi	hypothetical protein	0.0493	0.4121	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0083	0.0616	0.1495

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1592100

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1445060