TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 279.254 | Formula: C14H9N5O2
H donors: 3 H acceptors: 3 LogP: 0.09 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c([nH]c2c1c(=O)[nH]c(n2)N)c1cccc(c1)C=O
InChi: 1S/C14H9N5O2/c15-5-9-10-12(18-14(16)19-13(10)21)17-11(9)8-3-1-2-7(4-8)6-20/h1-4,6H,(H4,16,17,18,19,21)
InChiKey: SOPOWFQUDKOYQT-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

Species	Target name	Source	Bibliographic reference
Leishmania major	pteridine reductase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937
Leishmania donovani	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937
Leishmania braziliensis	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937
Trypanosoma brucei	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937
Leishmania major	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937
Trypanosoma congolense	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937
Leishmania infantum	pteridine reductase 1	Get druggable targets OG5_133937	All targets in OG5_133937

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	pteridine reductase 1	288 aa	281 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0058	0.0536
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0362	0.3348
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 7	0.005	0.1085	0.1085
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0114	0.0216
Brugia malayi	CXXC zinc finger family protein	0.003	0.0607	0.1148
Trichomonas vaginalis	ubiquitin specific protease, putative	0.002	0.0379	0.3511
Onchocerca volvulus		0.0013	0.0208	0.3426
Mycobacterium tuberculosis	Probable oxidoreductase	0.0013	0.0208	0.3222
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Chlamydia trachomatis	oxoacy-ACP reductase	0.001	0.0135	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0117	0.0117
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.001	0.0135	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0362	1
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.001	0.0135	0.0135
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.001	0.0135	0.1246
Schistosoma mansoni	dihydropteridine reductase	0.001	0.0135	0.0135
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0013	0.0208	0.1674
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0362	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0022	0.0423	0.3919
Loa Loa (eye worm)	retinol dehydrogenase 12	0.001	0.0135	0.0255
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0117	0.0221
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0362	0.0685
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0013	0.0208	0.1923
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.002	0.0379	0.07
Plasmodium vivax	ubiquitin carboxyl-terminal hydrolase family 2, putative	0.0034	0.0701	1
Trichomonas vaginalis	hypothetical protein	0.001	0.0135	0.1246
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.001	0.0135	0.1085
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.1241	1
Trypanosoma cruzi	ubiquitin hydrolase, putative	0.002	0.0379	0.3511
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.005	0.108	0.1967
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0058	0.0536
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0362	0.516
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.001	0.0135	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0073	0.0073
Loa Loa (eye worm)	oxidoreductase	0.001	0.0135	0.0255
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0058	0.0536
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0362	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0073	0.0073
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0362	0.3348
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.001	0.0135	0.0245
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0607	0.1148
Plasmodium falciparum	enoyl-acyl carrier reductase	0.001	0.0135	0.3722
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0058	0.0536
Trypanosoma cruzi	ubiquitin hydrolase, putative	0.005	0.108	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0117	0.0117
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0058	0.0536
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.001	0.0135	0.1246
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0362	0.3348
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0073	0.0073
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.001	0.0135	0.0255
Leishmania major	3-oxoacyl-ACP reductase, putative	0.001	0.0135	0.0245
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.001	0.0135	0.3722
Schistosoma mansoni	ubiquitin-specific peptidase 7 (C19 family)	0.005	0.1085	0.1085
Plasmodium falciparum	ubiquitin carboxyl-terminal hydrolase, putative	0.0016	0.0278	0.7676
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0022	0.0423	0.3919
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0073	0.0073
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.001	0.0135	0.192
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.005	0.108	0.1993
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 7	0.0032	0.0662	0.0662
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.001	0.0135	0.1085
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.005	0.108	1
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.001	0.0135	0.0135
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 7	0.005	0.1085	0.1085
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.005	0.1085	0.2055
Trypanosoma brucei	pteridine reductase 1	0.0235	0.542	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0229	0.5282	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0016	0.0278	0.257
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0058	0.0536
Trichomonas vaginalis	conserved hypothetical protein	0.0018	0.0321	0.2967
Schistosoma mansoni	cpg binding protein	0.003	0.0607	0.0607
Onchocerca volvulus		0.001	0.0135	0.222
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0229	0.5282	1
Echinococcus granulosus	cpg binding protein	0.0032	0.0647	0.0647
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.001	0.0135	0.3722
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0362	0.0362
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0362	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0224	0.5179	0.9805
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0362	0.0362
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0362	0.0659
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.001	0.0135	0.0245
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.001	0.0135	0.5
Toxoplasma gondii	ubiquitin carboxyl-terminal hydrolase family 2 protein	0.0016	0.0278	0.2237
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.005	0.1085	0.2055
Onchocerca volvulus		0.003	0.0607	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0032	0.0657	0.6081
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.001	0.0135	0.0255
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0032	0.0657	0.6081
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.001	0.0135	0.0255
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0362	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0058	0.0536
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0362	0.0685
Echinococcus multilocularis	cpg binding protein	0.0032	0.0647	0.0647
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.001	0.0135	0.1085
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0058	0.0536
Mycobacterium ulcerans	short chain dehydrogenase	0.0013	0.0208	0.3222
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0013	0.0208	0.3222
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0016	0.0278	0.257
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0362	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.1402	0.1402
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0362	1
Leishmania major	pteridine reductase 1	0.0238	0.5493	1
Schistosoma mansoni	ap endonuclease	0.002	0.0362	0.0362
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0013	0.0208	0.3222
Schistosoma mansoni	ap endonuclease	0.002	0.0362	0.0362
Schistosoma mansoni	cpg binding protein	0.0032	0.0647	0.0647
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0032	0.0657	0.6081
Leishmania major	oxidoreductase-like protein	0.0013	0.0208	0.0378
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0362	0.0667
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0013	0.0208	0.3222
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 7	0.0032	0.0662	0.0662
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0362	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0647	0.0647
Toxoplasma gondii	exonuclease III APE	0.002	0.0362	0.2915
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.001	0.0135	0.192
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.001	0.0135	0.5
Trichomonas vaginalis	helicase, putative	0.0007	0.0058	0.0536
Loa Loa (eye worm)	hypothetical protein	0.003	0.0598	0.1133
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.001	0.0135	0.0255
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.001	0.0135	0.0135
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0022	0.0423	0.3919
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.001	0.0135	0.0248
Trypanosoma brucei	oxidoreductase-like protein	0.0013	0.0208	0.0383
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0058	0.0536

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.2 uM	Inhibition of Leishmania major recombinant PTR1	ChEMBL.	19916554

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: CHEMBL578168

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 1079591