TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 266.301 | Formula: C14H14N6
H donors: 3 H acceptors: 3 LogP: 2.02 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)Nc1cnc2c(c1)c(N)nc(n2)N
InChi: 1S/C14H14N6/c1-8-2-4-9(5-3-8)18-10-6-11-12(15)19-14(16)20-13(11)17-7-10/h2-7,18H,1H3,(H4,15,16,17,19,20)
InChiKey: VGNVQPHGGGPFOG-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
Pneumocystis carinii	Dihydrofolate reductase	Starlite/ChEMBL	References
Homo sapiens	dihydrofolate reductase	Starlite/ChEMBL	References
Rattus norvegicus	Dihydrofolate reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus multilocularis	dihydrofolate reductase	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
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	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
Echinococcus granulosus	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma mansoni	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
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
Loa Loa (eye worm)	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 leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	hypothetical protein	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	187 aa	172 aa	33.7 %
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	193 aa	32.1 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	36.0 %
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	193 aa	29.5 %
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	210 aa	30.0 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	182 aa	33.5 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	36.0 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	186 aa	37.1 %
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	210 aa	30.0 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	187 aa	182 aa	34.1 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	187 aa	191 aa	31.9 %
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	209 aa	29.2 %
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	211 aa	28.4 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	202 aa	29.2 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	36.0 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	187 aa	172 aa	34.3 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	dihydrofolate reductase	187 aa	202 aa	29.7 %
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	187 aa	209 aa	29.2 %
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Dihydrofolate reductase	187 aa	187 aa	35.8 %
Plasmodium yoelii	thymidylate synthase, putative	Dihydrofolate reductase	187 aa	212 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.028	0.1066	0.1066
Brugia malayi	Protein kinase domain containing protein	0.028	0.1066	0.1066
Schistosoma mansoni	tyrosine kinase	0.028	0.1066	0.2372
Onchocerca volvulus		0.028	0.1066	1
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.1173	1	1
Echinococcus granulosus	tyrosine kinase	0.028	0.1066	0.1066
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0238	0.0649	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.028	0.1066	0.1066
Onchocerca volvulus		0.028	0.1066	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.028	0.1066	0.1066
Brugia malayi	SRC-1	0.028	0.1066	0.1066
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine protein kinase Lyn	0.028	0.1066	0.1066
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.028	0.1066	0.1066
Onchocerca volvulus		0.028	0.1066	1
Schistosoma mansoni	tyrosine kinase	0.028	0.1066	0.2372
Brugia malayi	Protein kinase domain containing protein	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0238	0.0649	0.5
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0623	0.4494	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0623	0.4494	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.028	0.1066	0.1066
Loa Loa (eye worm)	hypothetical protein	0.1041	0.8679	0.9011
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine protein kinase Src42A	0.028	0.1066	0.1066
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0238	0.0649	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.028	0.1066	0.1066
Brugia malayi	Tyrosine-protein kinase abl-1	0.028	0.1066	0.1066
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.028	0.1066	0.1066
Echinococcus granulosus	c src tyrosine kinase	0.028	0.1066	0.1066
Brugia malayi	Protein kinase domain containing protein	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase Srms	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine protein kinase Srms	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Brugia malayi	hypothetical protein	0.028	0.1066	0.1066
Brugia malayi	protein-tyrosine kinase	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine kinase	0.028	0.1066	0.1066
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0623	0.4494	0.5
Loa Loa (eye worm)	hypothetical protein	0.1137	0.9632	1
Onchocerca volvulus		0.028	0.1066	1
Brugia malayi	Protein kinase domain containing protein	0.028	0.1066	0.1066
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0238	0.0649	0.5
Brugia malayi	Protein kinase domain containing protein	0.028	0.1066	0.1066
Schistosoma mansoni	tyrosine kinase	0.028	0.1066	0.2372
Echinococcus granulosus	dihydrofolate reductase	0.0623	0.4494	0.4494
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.028	0.1066	0.1066
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.028	0.1066	0.1066
Loa Loa (eye worm)	TK protein kinase	0.028	0.1066	0.1107
Schistosoma mansoni	tyrosine kinase	0.028	0.1066	0.2372
Onchocerca volvulus		0.028	0.1066	1
Brugia malayi	SH2 domain containing protein	0.028	0.1066	0.1066
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Echinococcus granulosus	tyrosine protein kinase Blk	0.028	0.1066	0.1066
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.028	0.1066	1
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Echinococcus multilocularis	tyrosine protein kinase shark	0.028	0.1066	0.1066
Brugia malayi	dihydrofolate reductase family protein	0.0623	0.4494	0.4494
Loa Loa (eye worm)	SRC-1	0.028	0.1066	0.1107
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.028	0.1066	0.1066
Loa Loa (eye worm)	dihydrofolate reductase	0.0623	0.4494	0.4666
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0238	0.0649	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase Blk	0.028	0.1066	0.1066
Loa Loa (eye worm)	TK/ABL protein kinase	0.028	0.1066	0.1107
Echinococcus multilocularis	c src tyrosine kinase	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine kinase	0.028	0.1066	0.1066
Brugia malayi	SH2 domain containing protein	0.028	0.1066	0.1066
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0238	0.0649	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine protein kinase ABL1	0.028	0.1066	0.1066
Echinococcus granulosus	tyrosine protein kinase shark	0.028	0.1066	0.1066
Echinococcus multilocularis	dihydrofolate reductase	0.0623	0.4494	0.4494
Echinococcus granulosus	tyrosine protein kinase Src64B	0.028	0.1066	0.1066
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.028	0.1066	0.1066
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.028	0.1066	0.2372
Chlamydia trachomatis	dihydrofolate reductase	0.0623	0.4494	0.5
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.1173	1	1
Schistosoma mansoni	tyrosine kinase	0.028	0.1066	0.2372
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Echinococcus granulosus	tyrosine protein kinase Fyn	0.028	0.1066	0.1066
Brugia malayi	Dihydrofolate reductase	0.0623	0.4494	0.4494
Loa Loa (eye worm)	TK/FER protein kinase	0.028	0.1066	0.1107
Schistosoma mansoni	dihydrofolate reductase	0.0623	0.4494	1
Onchocerca volvulus		0.028	0.1066	1
Schistosoma mansoni	tyrosine kinase	0.028	0.1066	0.2372
Loa Loa (eye worm)	hypothetical protein	0.028	0.1066	0.1107

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.1 uM	Inhibition of human recombinant DHFR	ChEMBL.	23627352
IC50 (binding)	= 4 uM	Inhibition of rat liver DHFR	ChEMBL.	23627352
IC50 (binding)	= 7.7 uM	Inhibition of Pneumocystis carinii DHFR	ChEMBL.	23627352

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: CHEMBL2382319

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 1767202