TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.514 | Formula: C22H31N5O
H donors: 2 H acceptors: 0 LogP: 3.24 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NC1=NC(N(C(=N1)N)c1cccc(c1)OC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(C)C
InChi: 1S/C22H31N5O/c1-21(2)26-19(23)25-20(24)27(21)17-4-3-5-18(9-17)28-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H4,23,24,25,26)/t14-,15+,16-,22-
InChiKey: RSSJVHOWPFYJAW-OFWUGVANSA-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
Gallus gallus	Dihydrofolate reductase	Starlite/ChEMBL	References
Lactobacillus casei	Dihydrofolate reductase	Starlite/ChEMBL	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
Candida albicans	hypothetical 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
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
Echinococcus granulosus	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
Brugia malayi	dihydrofolate reductase family protein	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
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
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	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
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	189 aa	209 aa	28.2 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	185 aa	35.7 %
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	189 aa	194 aa	31.4 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	201 aa	29.4 %
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	189 aa	209 aa	28.7 %
Plasmodium yoelii	thymidylate synthase, putative	Dihydrofolate reductase	163 aa	139 aa	21.6 %
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Dihydrofolate reductase	189 aa	189 aa	31.7 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	172 aa	33.7 %
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	154 aa	33.8 %
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	189 aa	212 aa	29.2 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	172 aa	34.3 %
Onchocerca volvulus	Putative dihydrofolate reductase	Dihydrofolate reductase	163 aa	173 aa	27.2 %
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Dihydrofolate reductase	189 aa	180 aa	34.4 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	172 aa	34.3 %
Echinococcus multilocularis	EF hand calcium binding domain containing protein	Dihydrofolate reductase	189 aa	155 aa	22.6 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	172 aa	34.3 %
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	189 aa	172 aa	33.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	ingi protein (ORF1)	0.0095	0.0779	0.0318
Trypanosoma cruzi	ribonuclease H1, putative	0.0088	0.0692	0.0577
Brugia malayi	thymidylate synthase	0.013	0.1181	0.1181
Echinococcus granulosus	ribonuclease H1	0.0088	0.0692	0.0692
Trichomonas vaginalis	thymidine kinase, putative	0.0516	0.5702	1
Schistosoma mansoni	phosphoglucomutase	0.0088	0.0692	0.0692
Brugia malayi	hypothetical protein	0.0062	0.0385	0.0385
Schistosoma mansoni	thymidine kinase	0.0261	0.2713	0.2713
Echinococcus granulosus	thymidine kinase	0.0261	0.2713	0.2713
Schistosoma mansoni	hypothetical protein	0.0055	0.031	0.031
Leishmania major	thymidine kinase, putative	0.0516	0.5702	1
Echinococcus granulosus	geminin	0.0181	0.1785	0.1785
Leishmania major	ribonuclease H1, putative	0.0088	0.0692	0.0146
Trypanosoma cruzi	ribonuclease H1, putative	0.0088	0.0692	0.0577
Echinococcus multilocularis	thymidylate synthase	0.013	0.1181	0.1181
Trichomonas vaginalis	thymidine kinase, putative	0.0516	0.5702	1
Chlamydia trachomatis	dihydrofolate reductase	0.0883	1	0.5
Brugia malayi	RNase H family protein	0.0088	0.0692	0.0692
Trypanosoma cruzi	cytochrome P450, putative	0.0082	0.0617	0.0437
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0883	1	1
Trypanosoma brucei	thymidine kinase	0.0516	0.5702	1
Loa Loa (eye worm)	CYP4Cod1	0.0082	0.0617	0.0617
Brugia malayi	RNase H family protein	0.0088	0.0692	0.0692
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.05	0.5516	0.9635
Brugia malayi	Cytochrome P450 family protein	0.0082	0.0617	0.0617
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0261	0.2713	0.2713
Treponema pallidum	ribonuclease H (rnhA)	0.0088	0.0692	0.5
Schistosoma mansoni	phosphoglucomutase	0.0088	0.0692	0.0692
Echinococcus multilocularis	thymidine kinase	0.0261	0.2713	0.2713
Loa Loa (eye worm)	cytochrome P450 family protein	0.0082	0.0617	0.0617
Brugia malayi	Cytochrome P450 family protein	0.0082	0.0617	0.0617
Trichomonas vaginalis	ribonuclease H1, putative	0.0088	0.0692	0.0577
Echinococcus multilocularis	transfer RNA-Ile	0.0261	0.2713	0.2713
Mycobacterium ulcerans	thymidylate synthase	0.013	0.1181	0.0601
Trypanosoma cruzi	thymidine kinase, putative	0.0516	0.5702	1
Echinococcus multilocularis	Protein lozenge	0.0059	0.0358	0.0358
Echinococcus granulosus	thymidine kinase	0.0261	0.2713	0.2713
Onchocerca volvulus	Ribonuclease H1 homolog	0.0088	0.0692	0.1328
Trypanosoma cruzi	cytochrome P450, putative	0.0082	0.0617	0.0437
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0266	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0474	0.521	0.521
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0456	0.0456
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0883	1	1
Echinococcus granulosus	tar DNA binding protein	0.0068	0.0456	0.0456
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.013	0.1181	0.0828
Echinococcus multilocularis	survival motor neuron protein 1	0.0253	0.2624	0.2624
Brugia malayi	RNase H family protein	0.0088	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0343	0.0343
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.013	0.1181	0.1181
Onchocerca volvulus		0.013	0.1181	0.2267
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0456	0.0456
Echinococcus granulosus	thymidylate synthase	0.013	0.1181	0.1181
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.05	0.5516	0.9635
Entamoeba histolytica	thymidine kinase, putative	0.0516	0.5702	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0266	0.0266
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.0456	0.0456
Trypanosoma brucei	ribonuclease H1	0.0088	0.0692	0.0146
Schistosoma mansoni	hypothetical protein	0.0181	0.1785	0.1785
Loa Loa (eye worm)	hypothetical protein	0.0253	0.2624	0.2624
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0456	0.0456
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0456	0.0456
Trichomonas vaginalis	thymidine kinase, putative	0.0516	0.5702	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0883	1	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.05	0.5516	0.5
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0456	0.0456
Echinococcus multilocularis	geminin	0.0181	0.1785	0.1785
Brugia malayi	hypothetical protein	0.0253	0.2624	0.2624
Trypanosoma brucei	hypothetical protein, conserved	0.0095	0.0779	0.0318
Echinococcus granulosus	dihydrofolate reductase	0.0883	1	1
Brugia malayi	Dihydrofolate reductase	0.0883	1	1
Loa Loa (eye worm)	runx1	0.0059	0.0358	0.0358
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0095	0.0779	0.0318
Echinococcus multilocularis	dihydrofolate reductase	0.0883	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0456	0.0456
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0456	0.0456
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0456	0.0456
Schistosoma mansoni	dihydrofolate reductase	0.0883	1	1
Brugia malayi	RNA binding protein	0.0068	0.0456	0.0456
Echinococcus granulosus	survival motor neuron protein 1	0.0253	0.2624	0.2624
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.05	0.5516	0.5
Loa Loa (eye worm)	thymidylate synthase	0.013	0.1181	0.1181
Brugia malayi	TAR-binding protein	0.0068	0.0456	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0474	0.521	0.521
Echinococcus multilocularis	ribonuclease H1	0.0088	0.0692	0.0692
Loa Loa (eye worm)	dihydrofolate reductase	0.0883	1	1
Schistosoma mansoni	phosphoglucomutase	0.0088	0.0692	0.0692
Trypanosoma brucei	RNA helicase, putative	0.033	0.3523	0.5714
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0088	0.0692	0.5
Schistosoma mansoni	lozenge	0.0059	0.0358	0.0358
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.05	0.5516	0.9651
Onchocerca volvulus		0.0474	0.521	1
Onchocerca volvulus		0.0052	0.0266	0.0511
Loa Loa (eye worm)	cytochrome P450 family protein	0.0082	0.0617	0.0617
Trypanosoma brucei	unspecified product	0.0095	0.0779	0.0318
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0456	0.0456
Trypanosoma brucei	ingi protein (ORF1)	0.0095	0.0779	0.0318
Schistosoma mansoni	hypothetical protein	0.0052	0.0266	0.0266
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.05	0.5516	1
Schistosoma mansoni	hypothetical protein	0.033	0.3523	0.3523
Brugia malayi	hypothetical protein	0.0474	0.521	0.521
Echinococcus multilocularis	thymidine kinase	0.0261	0.2713	0.2713
Trypanosoma cruzi	thymidine kinase, putative	0.0516	0.5702	1
Schistosoma mansoni	hypothetical protein	0.0181	0.1785	0.1785
Giardia lamblia	Thymidine kinase	0.0516	0.5702	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.29	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	ChEMBL.	6420569
Ki (binding)	= 6.13	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)	ChEMBL.	6420569
Log 1/Ki (binding)	= 5.29	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	ChEMBL.	6420569
Log 1/Ki (binding)	= 6.13	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)	ChEMBL.	6420569

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: CHEMBL33205

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 43553