TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.42 | Formula: C21H20N6O7
H donors: 5 H acceptors: 10 LogP: 0.61 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=CN(c1cnc2c(c1)c(O)nc(n2)N)Cc1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O
InChi: 1S/C21H20N6O7/c22-21-25-17-14(19(32)26-21)7-13(8-23-17)27(10-28)9-11-1-3-12(4-2-11)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,7-8,10,15H,5-6,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,23,25,26,32)
InChiKey: WUAOABMYANLMAG-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	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
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
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
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	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 falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	dihydrofolate reductase	187 aa	202 aa	29.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	soluble guanylyl cyclase beta-3	0.0049	0.1448	0.1448
Schistosoma mansoni	soluble guanylate cyclase gcy	0.0052	0.1589	0.1589
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1494	0.1494
Onchocerca volvulus		0.0107	0.4399	0.6302
Echinococcus multilocularis	dihydrofolate reductase	0.0208	0.9568	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0067	0.2375	0.2375
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0079	0.2993	1
Brugia malayi	Dihydrofolate reductase	0.0208	0.9568	0.9568
Echinococcus multilocularis	chromobox protein 1	0.0067	0.2375	0.2482
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0208	0.9568	1
Schistosoma mansoni	chromobox protein	0.0067	0.2375	0.2375
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1494	0.1561
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1494	0.1494
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0293	0.0666
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.1005	0.2285
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1494	0.1561
Schistosoma mansoni	gtpase_rho	0.0107	0.4399	0.4399
Echinococcus multilocularis	GA binding protein alpha chain	0.0071	0.2572	0.2688
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0	0.5
Loa Loa (eye worm)	fli-1 protein	0.0216	1	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0079	0.2993	1
Schistosoma mansoni	soluble guanylate cyclase gcy	0.0052	0.1589	0.1589
Brugia malayi	Heterochromatin protein 1	0.0067	0.2375	0.2375
Echinococcus multilocularis	transforming protein RhoA	0.0107	0.4399	0.4597
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0858	0.0665
Brugia malayi	Ets-domain containing protein	0.0071	0.2572	0.2572
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.2375	0.5399
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0079	0.2993	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1494	0.1494
Schistosoma mansoni	gabp alpha	0.0071	0.2572	0.2572
Brugia malayi	RAS-like GTP-binding protein RhoA	0.0107	0.4399	0.4399
Loa Loa (eye worm)	hypothetical protein	0.0107	0.4399	0.4399
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0858	0.0858
Schistosoma mansoni	Rho2 GTPase	0.0107	0.4399	0.4399
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0079	0.2993	1
Brugia malayi	chromobox protein homolog 3	0.0038	0.0858	0.0858
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1494	0.1494
Schistosoma mansoni	chromobox protein	0.0067	0.2375	0.2375
Brugia malayi	hypothetical protein	0.0152	0.6721	0.6721
Schistosoma mansoni	ets-related	0.0216	1	1
Brugia malayi	Adenylate and Guanylate cyclase catalytic domain containing protein	0.0052	0.1589	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0152	0.6721	0.6721
Loa Loa (eye worm)	hypothetical protein	0.0061	0.2043	0.2043
Echinococcus granulosus	chromobox protein 1	0.0067	0.2375	0.2482
Schistosoma mansoni	hypothetical protein	0.0049	0.1448	0.1448
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0	0.5
Echinococcus multilocularis	chromobox protein 1	0.0067	0.2375	0.2482
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0208	0.9568	0.5
Onchocerca volvulus		0.0052	0.1589	0.183
Trichomonas vaginalis	rho3, putative	0.0107	0.4399	1
Entamoeba histolytica	Rho family GTPase	0.0107	0.4399	1
Chlamydia trachomatis	dihydrofolate reductase	0.0208	0.9568	0.5
Brugia malayi	RAS-like GTP-binding protein RhoA	0.0107	0.4399	0.4399
Echinococcus granulosus	dihydrofolate reductase	0.0208	0.9568	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.1005	0.0899
Echinococcus granulosus	transforming protein RhoA	0.0107	0.4399	0.4597
Loa Loa (eye worm)	guanylyl cyclase/natriuretic peptide receptor	0.0052	0.1589	0.1589
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1494	0.1494
Schistosoma mansoni	soluble guanylate cyclase gcy	0.0052	0.1589	0.1589
Echinococcus granulosus	GA binding protein alpha chain	0.0071	0.2572	0.2688
Brugia malayi	dihydrofolate reductase family protein	0.0208	0.9568	0.9568
Loa Loa (eye worm)	dihydrofolate reductase	0.0208	0.9568	0.9568
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.1005	0.2285
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1494	0.1561
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1494	0.1561
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0071	0.2572	0.2572
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0293	0.0666
Loa Loa (eye worm)	guanine nucleotide regulatory protein	0.0107	0.4399	0.4399
Loa Loa (eye worm)	guanine nucleotide regulatory protein	0.0107	0.4399	0.4399
Onchocerca volvulus		0.0152	0.6721	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.044	0.044
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0858	0.1951
Schistosoma mansoni	soluble guanylate cyclase gcy	0.0052	0.1589	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1589	0.1589
Echinococcus granulosus	chromobox protein 1	0.0067	0.2375	0.2482
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.2375	0.5399
Brugia malayi	RAS-like GTP-binding protein RhoA	0.0107	0.4399	0.4399
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0208	0.9568	1
Brugia malayi	Ets-domain containing protein	0.0071	0.2572	0.2572
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0079	0.2993	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0079	0.2993	1
Schistosoma mansoni	dihydrofolate reductase	0.0208	0.9568	0.9568
Echinococcus granulosus	transforming protein RhoA	0.0107	0.4399	0.4597
Loa Loa (eye worm)	hypothetical protein	0.0107	0.4399	0.4399
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0858	0.1951
Echinococcus multilocularis	transforming protein RhoA	0.0107	0.4399	0.4597

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 100 uM	Effective dose which is required to inhibit 50% of the cell growth of MCF-7 cells in culture.	ChEMBL.	1995883
ED50 (functional)	> 100 uM	Effective dose which is required to inhibit 50% of the cell growth of MCF-7 cells in culture.	ChEMBL.	1995883
I50 (binding)	= 1.95 uM	Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells	ChEMBL.	1995883
I50 (binding)	= 28.8 uM	Inhibition of thymidylate synthase (TS) in human	ChEMBL.	1995883
I50 (binding)	= 49.9 uM	Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells	ChEMBL.	1995883
I50 (binding)	> 100 uM	Inhibition of GAR transformylase in hog liver	ChEMBL.	1995883
IC50 (binding)	= 1.95 uM	Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells	ChEMBL.	1995883
IC50 (binding)	= 28.8 uM	Inhibition of thymidylate synthase (TS) in human	ChEMBL.	1995883
IC50 (binding)	= 49.9 uM	Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells	ChEMBL.	1995883
IC50 (binding)	> 100 uM	Inhibition of GAR transformylase in hog liver	ChEMBL.	1995883
Km app (binding)	> 100 uM	Compound was evaluated for the substrate activity for hog liver Folyl-polyglutamate synthase	ChEMBL.	1995883

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: CHEMBL157775

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 268632