TDR Targets

Basic information

Technical information

TDR Targets ID: 1581348
Name: [2-(benzoylamino)-2-oxoethyl] 5,7-dimethyl-[1 ,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
MW: 353.332 | Formula: C17H15N5O4
H donors: 1 H acceptors: 6 LogP: 1.87 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(=O)c1ccccc1)COC(=O)c1nc2n(n1)c(C)cc(n2)C
InChi: 1S/C17H15N5O4/c1-10-8-11(2)22-17(18-10)20-14(21-22)16(25)26-9-13(23)19-15(24)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,19,23,24)
InChiKey: VHCFBCUCSWUKHD-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

[2-(benzoylamino)-2-oxo-ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-oxo-2-[(oxo-phenylmethyl)amino]ethyl] ester
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-(benzoylamino)-2-keto-ethyl] ester
[2-oxo-2-(phenylcarbonylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
ZINC08282987

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0004	0.0004
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0034	0.0189
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0004	0.0004
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0004	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.0579	0.1434	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.3089	0.7755	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0057	0.0057
Echinococcus granulosus	microtubule associated protein 2	0.0742	0.1846	0.1846
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1217	0.304	0.2778
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0205	0.0491	0.0491
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0071	0.0155	0.0155
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.3981	1	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0074	0.0074
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0054	0.0054
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0004	0.0004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0004	0.0004
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.3089	0.7755	1
Loa Loa (eye worm)	thymidylate synthase	0.1217	0.304	0.304
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0074	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Echinococcus granulosus	dihydrofolate reductase	0.3981	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0004	0.0004
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0074	0.0074
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0004	0.0004
Schistosoma mansoni	blooms syndrome DNA helicase	0.0018	0.0022	0.0022
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0071	0.0155	0.0155
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0057	0.0074
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0004	0.0004
Brugia malayi	Dihydrofolate reductase	0.3981	1	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1217	0.304	0.304
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0314	0.0768	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0004	0.0004
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.3089	0.7755	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0314	0.0768	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0004	0.0004
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0004	0.0004
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0004	0.0004
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Brugia malayi	hypothetical protein	0.0579	0.1434	0.1434
Onchocerca volvulus		0.0032	0.0057	0.0176
Schistosoma mansoni	hypothetical protein	0.0056	0.0116	0.0116
Brugia malayi	Pre-SET motif family protein	0.0032	0.0057	0.0057
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0004	0.0004
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0071	0.0155	0.0155
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0004	0.0004
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0155	0.0191
Entamoeba histolytica	hypothetical protein	0.0039	0.0074	0.0875
Echinococcus multilocularis	transcription factor Dp 1	0.0041	0.008	0.008
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0004	0.0004
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0004	0.0004
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0004	0.0004
Schistosoma mansoni	microtubule-associated protein tau	0.0742	0.1846	0.1846
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0004	0.0004
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0074	0.0074
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0034	0.0034
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0004	0.0004
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0004	0.0004
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0004	0.0004
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0004	0.0004
Echinococcus multilocularis	geminin	0.0205	0.0491	0.0491
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Mycobacterium ulcerans	thymidylate synthase	0.1217	0.304	0.2778
Loa Loa (eye worm)	dihydrofolate reductase	0.3981	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0004	0.0004
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Onchocerca volvulus		0.1217	0.304	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0004	0.0004
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0579	0.1434	0.1842
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0004	0.0004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0004	0.0004
Schistosoma mansoni	coup transcription factor	0.0011	0.0004	0.0004
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.3089	0.7755	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0004	0.0004
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0004	0.0004
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0224	0.054	0.054
Entamoeba histolytica	hypothetical protein	0.0039	0.0074	0.0875
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0004	0.0004
Plasmodium vivax	SET domain protein, putative	0.0032	0.0057	0.0054
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0034	0.0034
Echinococcus multilocularis	thymidylate synthase	0.1217	0.304	0.304
Brugia malayi	thymidylate synthase	0.1217	0.304	0.304
Schistosoma mansoni	dihydrofolate reductase	0.3981	1	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0155	0.0191
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0205	0.0491	0.0491
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0034	0.0189
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0004	0.0004
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.3981	1	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0071	0.0155	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.3089	0.7755	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1217	0.304	0.2778
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0004	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0057	0.0057
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0057	0.0057
Echinococcus multilocularis	dihydrofolate reductase	0.3981	1	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0074	0.0875
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0314	0.0768	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0155	0.0191
Echinococcus granulosus	thymidylate synthase	0.1217	0.304	0.304
Echinococcus multilocularis	microtubule associated protein 2	0.0742	0.1846	0.1846
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0004	0.0004
Brugia malayi	Pre-SET motif family protein	0.0224	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0071	0.0155	0.0191
Echinococcus granulosus	geminin	0.0205	0.0491	0.0491
Brugia malayi	nuclear hormone receptor	0.0011	0.0004	0.0004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Mycobacterium tuberculosis	Hypothetical protein	0.0579	0.1434	0.1111
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0027	0.0035
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.3981	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Entamoeba histolytica	hypothetical protein	0.0039	0.0074	0.0875
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.0015	0.0019
Brugia malayi	hypothetical protein	0.0039	0.0074	0.0074
Onchocerca volvulus		0.0255	0.0618	0.2023
Brugia malayi	steroid hormone receptor	0.0011	0.0004	0.0004
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0057	0.0057
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0057	0.0057
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0034	0.0034
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.3089	0.7755	1
Trichomonas vaginalis	set domain proteins, putative	0.0255	0.0618	0.4281
Chlamydia trachomatis	dihydrofolate reductase	0.3981	1	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.0768	0.5332
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0057	0.0057
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0004	0.0004
Giardia lamblia	Fructose-bisphosphate aldolase	0.0314	0.0768	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0071	0.0155	0.1944
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0071	0.0155	0.0155
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0004	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0057	0.0057
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0004	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0057	0.0057
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0004	0.0004
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0004	0.0004
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0004	0.0004
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0004	0.0004
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0004	0.0004
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0034	0.0034
Echinococcus granulosus	transcription factor Dp 1	0.0041	0.008	0.008
Brugia malayi	ecdysteroid receptor	0.0011	0.0004	0.0004
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7308 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1867651

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 1581348