TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.473 | Formula: C21H18N6S
H donors: 2 H acceptors: 3 LogP: 4.09 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(N)c2c(n1)cc(cc2)n1c(nc2c1cc(C)c(c2)C)c1ccsc1
InChi: 1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
InChiKey: NWQMGGJACYQJSH-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
Staphylococcus aureus	Dihydrofolate reductase	Starlite/ChEMBL	References
Homo sapiens	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
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	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
Schistosoma mansoni	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
Brugia malayi	dihydrofolate reductase family protein	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus multilocularis	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 tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Get druggable targets OG5_128410	All targets in OG5_128410
Chlamydia trachomatis	dihydrofolate reductase	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	hypothetical protein	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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0772	0.6614	0.6614
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0398	0.3363	0.5084
Brugia malayi	Dihydrofolate reductase	0.0415	0.351	0.3499
Echinococcus multilocularis	nervana 2	0.0764	0.654	0.9887
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.1282	0.1282
Echinococcus multilocularis	protein kinase c epsilon type	0.0398	0.3363	0.5084
Entamoeba histolytica	protein kinase, putative	0.1162	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1
Schistosoma mansoni	dihydrofolate reductase	0.0415	0.351	0.0453
Echinococcus granulosus	nervana 2	0.0764	0.654	0.9887
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0017	0.0026
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0398	0.3363	0.5084
Toxoplasma gondii	AGC kinase	0.1162	1	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.1282	1
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1
Brugia malayi	Protein kinase domain containing protein	0.1162	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0398	0.3363	0.5084
Schistosoma mansoni	serine/threonine-protein kinase	0.0772	0.6614	1
Entamoeba histolytica	protein kinase 2, putative	0.0772	0.6614	0.6614
Echinococcus granulosus	dihydrofolate reductase	0.0415	0.351	0.5307
Leishmania major	cytochrome p450-like protein	0.0013	0.0017	0.0132
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1
Giardia lamblia	Kinase, AGC PKA	0.0772	0.6614	0.5
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0398	0.3363	0.3351
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.1282	0.1938
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0772	0.6614	1
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0017	0.0026
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0772	0.6614	1
Entamoeba histolytica	protein kinase, putative	0.1162	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0398	0.3363	0.5084
Echinococcus multilocularis	protein kinase c iota type	0.0398	0.3363	0.5084
Echinococcus granulosus	serine threonine protein kinase nrc	0.0772	0.6614	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0772	0.6614	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0772	0.6614	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0764	0.654	0.9887
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1162	1	1
Brugia malayi	dihydrofolate reductase family protein	0.0415	0.351	0.3499
Echinococcus granulosus	serine:threonine protein kinase N2	0.0398	0.3363	0.5084
Trichomonas vaginalis	AGC family protein kinase	0.0398	0.3363	0.0111
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0398	0.3363	0.3351
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0772	0.6614	0.6614
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0398	0.3363	0.5084
Brugia malayi	protein kinase C II.	0.0398	0.3363	0.3351
Echinococcus granulosus	NDR protein kinase	0.0398	0.3363	0.5084
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0772	0.6614	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0415	0.351	1
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1
Echinococcus multilocularis	dihydrofolate reductase	0.0415	0.351	0.5307
Chlamydia trachomatis	dihydrofolate reductase	0.0415	0.351	0.5
Brugia malayi	Hr1 repeat family protein	0.0398	0.3363	0.3351
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0398	0.3363	0.5084
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0398	0.3363	0.3351
Echinococcus multilocularis	Glutaredoxin protein 5	0.0764	0.654	0.9887
Entamoeba histolytica	protein kinase, putative	0.0398	0.3363	0.3363
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1162	1	1
Echinococcus granulosus	nervana 2	0.0764	0.654	0.9887
Echinococcus multilocularis	nervana 2	0.0764	0.654	0.9887
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0398	0.3363	0.5084
Echinococcus granulosus	serine/threonine protein kinase	0.0772	0.6614	1
Trichomonas vaginalis	AGC family protein kinase	0.0398	0.3363	0.0111
Echinococcus granulosus	Glutaredoxin protein 5	0.0764	0.654	0.9887
Brugia malayi	Protein kinase domain containing protein	0.0398	0.3363	0.3351
Echinococcus granulosus	protein kinase c iota type	0.0398	0.3363	0.5084
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0772	0.6614	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0398	0.3363	0.5084
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0398	0.3363	0.5084
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0398	0.3363	0.5084
Echinococcus granulosus	protein kinase C gamma type	0.0398	0.3363	0.5084
Entamoeba histolytica	protein kinase, putative	0.1162	1	1
Trypanosoma cruzi	Protein kinase B	0.0772	0.6614	1
Echinococcus multilocularis	serine threonine protein kinase	0.0398	0.3363	0.5084
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0764	0.654	0.9887
Brugia malayi	Protein kinase domain containing protein	0.0398	0.3363	0.3351
Loa Loa (eye worm)	hypothetical protein	0.0398	0.3363	0.3351
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0398	0.3363	0.3351
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0415	0.351	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0398	0.3363	0.5084
Trichomonas vaginalis	AGC family protein kinase	0.0398	0.3363	0.0111
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0398	0.3363	0.3351
Echinococcus multilocularis	rac serine:threonine kinase	0.0772	0.6614	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1162	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0013	0.0017	0.0017
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0398	0.3363	0.3351
Echinococcus granulosus	protein kinase c epsilon type	0.0398	0.3363	0.5084
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0772	0.6614	1
Loa Loa (eye worm)	dihydrofolate reductase	0.0415	0.351	0.3499
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0415	0.351	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0398	0.3363	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.1162	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.012 nM	Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH	ChEMBL.	24428639
Ki (binding)	= 0.012 nM	BindingDB_Patents: Inhibition Assay. Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).	ChEMBL.	No reference
Ki (binding)	= 663 nM	Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH	ChEMBL.	24428639
Ki (binding)	= 663 nM	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: CHEMBL3128026

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 1827185