TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.398 | Formula: C20H19N5
H donors: 2 H acceptors: 3 LogP: 3.21 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nc(N)nc(c1C#CCc1cccc(c1)c1cccnc1)N
InChi: 1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)10-4-7-14-6-3-8-15(12-14)16-9-5-11-23-13-16/h3,5-6,8-9,11-13H,2,7H2,1H3,(H4,21,22,24,25)
InChiKey: IXYIZEGMHCDBOH-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
Homo sapiens	dihydrofolate reductase	Starlite/ChEMBL	No references
Staphylococcus aureus	Dihydrofolate reductase	Starlite/ChEMBL	No references
Streptococcus pyogenes	Dihydrofolate reductase		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus granulosus	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus multilocularis	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Brugia malayi	dihydrofolate reductase family protein	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	Get druggable targets OG5_128410	All targets in OG5_128410
Brugia malayi	Dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	hypothetical protein	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma mansoni	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Chlamydia trachomatis	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Get druggable targets OG5_128410	All targets in OG5_128410

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	159 aa	186 aa	26.3 %
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Dihydrofolate reductase	159 aa	184 aa	27.7 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	159 aa	185 aa	25.4 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	dihydrofolate reductase	187 aa	202 aa	29.7 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	159 aa	186 aa	26.9 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	159 aa	155 aa	36.8 %
Onchocerca volvulus	Putative dihydrofolate reductase	Dihydrofolate reductase	159 aa	169 aa	29.6 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	159 aa	150 aa	35.3 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	159 aa	150 aa	33.3 %
Onchocerca volvulus	Germline survival defective-1 homolog	Dihydrofolate reductase	159 aa	159 aa	27.7 %
Onchocerca volvulus		Dihydrofolate reductase	159 aa	154 aa	25.3 %
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	159 aa	158 aa	27.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	isocitrate lyase Icl	0.2106	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.0687	0.5593
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	0.2358
Onchocerca volvulus		0.0084	0.0336	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0146	0.0197
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Schistosoma mansoni	dihydrofolate reductase	0.0623	0.2912	0.515
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0157	0.0687	0.1222
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0027	1
Brugia malayi	hypothetical protein	0.0171	0.0756	0.2444
Schistosoma mansoni	single-minded	0.0051	0.0181	0.026
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0238	0.1074	1
Echinococcus granulosus	dnaJ subfamily B	0.119	0.5621	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0027	1
Loa Loa (eye worm)	dihydrofolate reductase	0.0623	0.2912	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0027	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	0.0576
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	0.0576
Brugia malayi	dihydrofolate reductase family protein	0.0623	0.2912	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0238	0.1074	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0021	0.0036	0.0063
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0146	0.0501
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0146	0.0197
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0756	0.2595
Echinococcus multilocularis	dihydrofolate reductase	0.0623	0.2912	0.5181
Schistosoma mansoni	aryl hydrocarbon receptor	0.0051	0.0181	0.026
Echinococcus granulosus	peptidase Clp S14 family	0.0103	0.0428	0.0762
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0158	0.0693	0.566
Echinococcus granulosus	cpg binding protein	0.0088	0.0358	0.0638
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Echinococcus granulosus	single minded 2	0.0038	0.0117	0.0209
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.2106	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0623	0.2912	0.2912
Mycobacterium leprae	Isocitrate lyase	0.0987	0.4654	0.4654
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0623	0.2912	0.2595
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0157	0.0687	0.0687
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.0687	0.5593
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Brugia malayi	bHLH-PAS transcription factor	0.0038	0.0117	0.0206
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.2106	1	1
Schistosoma mansoni	cpg binding protein	0.0084	0.0336	0.0537
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0019	0.0027	1
Echinococcus multilocularis	dnaJ subfamily B	0.119	0.5621	1
Schistosoma mansoni	cpg binding protein	0.0088	0.0358	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0687	0.2358
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0238	0.1074	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0026	0.006	0.0107
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0238	0.1074	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0019	0.0027	1
Brugia malayi	hypoxia-induced factor 1	0.0158	0.0692	0.2221
Schistosoma mansoni	hypothetical protein	0.119	0.5621	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0146	0.0259
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0103	0.0428	0.0428
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0157	0.0687	0.5593
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.2106	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0027	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0146	0.0259
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0054	0.0195	0.0195
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0146	0.0259
Echinococcus multilocularis	cpg binding protein	0.0088	0.0358	0.0638
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	0.5
Echinococcus granulosus	dihydrofolate reductase	0.0623	0.2912	0.5181
Trichomonas vaginalis	helicase, putative	0.0019	0.0027	1
Echinococcus multilocularis	transfer RNA-Lys	0.0038	0.0117	0.0209
Brugia malayi	Dihydrofolate reductase	0.0623	0.2912	1
Brugia malayi	CXXC zinc finger family protein	0.0084	0.0336	0.0971
Brugia malayi	PAS domain containing protein	0.0051	0.0181	0.0429
Schistosoma mansoni	cpg binding protein	0.0088	0.0358	0.0578
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0146	0.0306
Loa Loa (eye worm)	histone methyltransferase	0.0026	0.006	0.0206
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	0.2358
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0021	0.0036	0.0063
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0027	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0103	0.0428	0.0762
Onchocerca volvulus		0.0038	0.0117	0.3494
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0027	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0158	0.0692	0.2378
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0238	0.1074	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0021	0.0036	0.0063
Chlamydia trachomatis	dihydrofolate reductase	0.0623	0.2912	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0157	0.0687	0.1222
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.0687	0.5593
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0027	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0084	0.0336	0.1153
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0177	0.0783	0.1338
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0238	0.1074	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0146	0.0259
Schistosoma mansoni	peptidase Clp (S14 family)	0.0157	0.0687	0.1166
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0021	0.0036	0.0063
Brugia malayi	Probable ClpP-like protease	0.0157	0.0687	0.2202
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0026	0.006	0.0107
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0146	0.0197
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0623	0.2912	0.2828
Mycobacterium ulcerans	isocitrate lyase AceAb	0.2106	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 33 nM	Enzyme Inhibition Assay	BINDINGDB.	No reference
IC50 (binding)	= 47 nM	BindingDB_Patents: Enzyme Inhibition Assay. Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.	ChEMBL.	No reference
IC50 (binding)	= 290 nM	Enzyme Inhibition Assay	BINDINGDB.	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: CHEMBL3644522

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 1999552