TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.463 | Formula: C22H24N6O6
H donors: 5 H acceptors: 7 LogP: -1.88 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CN1CCc2c(C1)oc1c2c(N)nc(n1)N
InChi: 1S/C22H24N6O6/c23-18-17-13-7-8-28(10-15(13)34-20(17)27-22(24)26-18)9-11-1-3-12(4-2-11)19(31)25-14(21(32)33)5-6-16(29)30/h1-4,14H,5-10H2,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)/t14-/m0/s1
InChiKey: MLTLPVPFGWTQSN-AWEZNQCLSA-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
Mycobacterium avium	Dihydrofolate reductase	Starlite/ChEMBL	References
Pneumocystis carinii	Dihydrofolate reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	hypothetical 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
Schistosoma mansoni	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
Echinococcus multilocularis	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
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
Brugia malayi	dihydrofolate reductase family 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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Dihydrofolate reductase	206 aa	188 aa	34.6 %
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	206 aa	226 aa	29.2 %
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	217 aa	33.2 %
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	174 aa	32.8 %
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	167 aa	29.9 %
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	181 aa	199 aa	27.1 %
Onchocerca volvulus	Putative dihydrofolate reductase	Dihydrofolate reductase	181 aa	174 aa	31.6 %
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	193 aa	29.5 %
Leishmania major	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	218 aa	32.6 %
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	174 aa	32.8 %
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	188 aa	34.6 %
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	217 aa	31.8 %
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Dihydrofolate reductase	181 aa	199 aa	27.1 %
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	213 aa	31.5 %
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Dihydrofolate reductase	206 aa	217 aa	33.2 %
Plasmodium yoelii	thymidylate synthase, putative	Dihydrofolate reductase	206 aa	179 aa	27.4 %
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	206 aa	213 aa	29.6 %
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Dihydrofolate reductase	206 aa	179 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	dihydrofolate reductase	0.0415	0.2384	0.3585
Trypanosoma cruzi	spermidine synthase, putative	0.1105	0.665	1
Schistosoma mansoni	DNA (cytosine-5)-methyltransferase	0.0204	0.1077	0.1721
Treponema pallidum	uridine phosphorylase (udp)	0.0193	0.1009	0.5
Brugia malayi	jmjC domain containing protein	0.0098	0.0425	0.0467
Entamoeba histolytica	arginine N-methyltransferase protein, putative	0.0061	0.0196	0.0902
Brugia malayi	SET domain containing protein	0.0033	0.002	0.0022
Echinococcus multilocularis	peregrin	0.007	0.0247	0.0371
Trypanosoma cruzi	Histone methylation protein DOT1, putative	0.0049	0.0119	0.0178
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0052	0.0083
Schistosoma mansoni	hypothetical protein	0.0174	0.0896	0.1431
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.0002	0.0004
Echinococcus granulosus	peregrin	0.007	0.0247	0.0371
Echinococcus granulosus	histone lysine n methyltransferase setb1	0.0035	0.0032	0.0048
Echinococcus multilocularis	histone h3 methyltransferase	0.0385	0.2197	0.3303
Echinococcus multilocularis	microtubule associated protein 2	0.0715	0.4239	0.6374
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.0052	0.0078
Echinococcus multilocularis	uridine phosphorylase 1	0.0193	0.1009	0.1518
Entamoeba histolytica	adenosylhomocysteinase, putative	0.038	0.2167	1
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0193	0.1009	1
Echinococcus granulosus	adenosylhomocysteinase	0.038	0.2167	0.3259
Entamoeba histolytica	hypothetical protein	0.004	0.0061	0.0282
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.038	0.2167	0.3259
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.1042	0.6259	0.9412
Schistosoma mansoni	hypothetical protein	0.0174	0.0896	0.1431
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.038	0.2167	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0061	0.0092
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.0798	0.12
Toxoplasma gondii	hypothetical protein	0.0049	0.0119	0.0547
Loa Loa (eye worm)	hypothetical protein	0.003	0.0002	0.0002
Echinococcus granulosus	PWWP domain containing protein 2A	0.004	0.0061	0.0092
Echinococcus multilocularis	histone lysine n methyltransferase setb1	0.0035	0.0032	0.0048
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	0.0849	0.5066	0.9676
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.038	0.2167	0.2205
Schistosoma mansoni	adenosylhomocysteinase	0.0235	0.1271	0.2031
Echinococcus granulosus	dihydrofolate reductase	0.0415	0.2384	0.3585
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.038	0.2167	0.3256
Leishmania major	modification methylase-like protein	0.0204	0.1077	0.1619
Schistosoma mansoni	protein arginine N-methyltransferase 1	0.0032	0.0012	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0789	0.0868
Brugia malayi	CXXC zinc finger family protein	0.0167	0.0846	0.0931
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Echinococcus multilocularis	S adenosylmethionine decarboxylase proenzyme	0.0672	0.397	0.597
Brugia malayi	jmjC domain containing protein	0.0038	0.0052	0.0057
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0926	0.5543	0.6097
Toxoplasma gondii	phosphorylase family protein	0.0193	0.1009	0.4658
Echinococcus multilocularis	histone lysine n methyltransferase suv420h1	0.014	0.0683	0.1026
Brugia malayi	Dihydrofolate reductase	0.0415	0.2384	0.2622
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0076	0.0284	0.0454
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0002	0.001
Schistosoma mansoni	enhancer of zeste ezh	0.0206	0.1089	0.1739
Brugia malayi	Bromodomain containing protein	0.003	0.0002	0.0002
Echinococcus granulosus	methylthioadenosine phosphorylase	0.1042	0.6259	0.9412
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0196	0.0215
Echinococcus multilocularis	geminin	0.0174	0.0896	0.1347
Echinococcus granulosus	histone lysine N methyltransferase H3 lysine 36	0.0053	0.0142	0.0214
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.0798	0.12
Echinococcus granulosus	histone h3 methyltransferase	0.0385	0.2197	0.3303
Schistosoma mansoni	hypothetical protein	0.004	0.0061	0.0098
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0193	0.1009	1
Brugia malayi	hypothetical protein	0.0372	0.212	0.2332
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0035
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0193	0.1009	1
Schistosoma mansoni	jumonji domain containing protein	0.0078	0.03	0.0479
Echinococcus granulosus	protein arginine N methyltransferase 8	0.0032	0.0012	0.0018
Loa Loa (eye worm)	dihydrofolate reductase	0.0415	0.2384	0.2622
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0069	0.0242	0.1117
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Trypanosoma cruzi	Histone methylation protein DOT1, putative	0.0049	0.0119	0.0178
Echinococcus granulosus	protein arginine methyltransferase	0.0032	0.0012	0.0018
Trichomonas vaginalis	set domain proteins, putative	0.1647	1	1
Trypanosoma brucei	transcription elongation factor s-II, putative	0.004	0.0061	0.0092
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Trypanosoma brucei	Protein arginine N-methyltransferase 1 catalytic subunit	0.0061	0.0196	0.0294
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0052	0.0083
Echinococcus granulosus	disco interacting protein 2	0.0157	0.0789	0.1186
Echinococcus multilocularis	protein arginine N methyltransferase 8	0.0032	0.0012	0.0018
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0193	0.1009	0.1009
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.0798	0.1197
Leishmania major	methylthioadenosine phosphorylase, putative	0.1042	0.6259	0.9412
Brugia malayi	hypothetical protein	0.004	0.0061	0.0067
Brugia malayi	hypothetical protein	0.004	0.0061	0.0067
Trypanosoma cruzi	S-adenosylmethionine decarboxylase proenzyme, putative	0.0672	0.397	0.597
Onchocerca volvulus		0.0372	0.212	0.2119
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Plasmodium vivax	histone-lysine N-methyltransferase, putative	0.0086	0.0348	0.0519
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.016	0.0806	0.1288
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0075	0.0113
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0221	0.1186	0.1894
Trypanosoma cruzi	transcription elongation factor-like protein, putative	0.004	0.0061	0.0092
Schistosoma mansoni	cpg binding protein	0.0168	0.0857	0.1369
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1186	0.1304
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0182	0.0941	0.1414
Plasmodium falciparum	adenosylhomocysteinase	0.038	0.2167	0.3256
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0098	0.0425	0.0639
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Plasmodium vivax	S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative	0.0327	0.184	0.2764
Toxoplasma gondii	hypothetical protein	0.004	0.0061	0.0282
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.038	0.2167	0.842
Echinococcus granulosus	hepatoma derived growth factor protein	0.004	0.0061	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0372	0.212	0.2332
Brugia malayi	uridine phosphorylase family protein	0.0193	0.1009	0.111
Loa Loa (eye worm)	hypothetical protein	0.0926	0.5543	0.6097
Trypanosoma cruzi	spermidine synthase, putative	0.1105	0.665	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0415	0.2384	1
Leishmania major	hypothetical protein, conserved	0.004	0.0061	0.0092
Trypanosoma brucei	cytosine-specific DNA methylase, putative	0.0204	0.1077	0.1619
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0032	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.004	0.0061	0.0067
Onchocerca volvulus		0.012	0.056	0.0557
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0002	0.0003
Echinococcus granulosus	cpg binding protein	0.0168	0.0857	0.1288
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.038	0.2167	0.3259
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Mycobacterium ulcerans	spermidine synthase	0.0871	0.5202	0.7987
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.038	0.2167	0.3259
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.1042	0.6259	0.9412
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.038	0.2167	0.2167
Brugia malayi	PHD-finger family protein	0.003	0.0002	0.0002
Plasmodium vivax	spermidine synthase, putative	0.1105	0.665	1
Schistosoma mansoni	cpg binding protein	0.0167	0.0846	0.1352
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0032	0.0012	0.0012
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0061	0.0196	0.0294
Trypanosoma cruzi	S-adenosylmethionine decarboxylase proenzyme, putative	0.0672	0.397	0.597
Schistosoma mansoni	hepatoma derived growth factor	0.004	0.0061	0.0098
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Echinococcus granulosus	histone lysine methyltransferase setb	0.0221	0.1186	0.1783
Trypanosoma cruzi	transcription elongation factor s-II, putative	0.004	0.0061	0.0092
Schistosoma mansoni	histone J3 methyltransferase	0.0385	0.2197	0.3509
Plasmodium falciparum	histone-lysine N-methyltransferase, putative	0.0086	0.0348	0.0519
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.1042	0.6259	0.9412
Echinococcus granulosus	microtubule associated protein 2	0.0715	0.4239	0.6374
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.02	0.022
Schistosoma mansoni	uridine phosphorylase	0.0193	0.1009	0.1613
Loa Loa (eye worm)	hypothetical protein	0.0372	0.212	0.2332
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0061	0.0092
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0032	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0135	0.0148
Chlamydia trachomatis	dihydrofolate reductase	0.0415	0.2384	1
Onchocerca volvulus		0.004	0.0061	0.0059
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0193	0.1009	0.1518
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.0206	0.1089	0.1637
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.038	0.2167	0.2761
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0002	0.001
Loa Loa (eye worm)	hypothetical protein	0.0926	0.5543	0.6097
Echinococcus granulosus	histone lysine n methyltransferase suv420h1	0.014	0.0683	0.1026
Plasmodium falciparum	S-adenosylmethionine decarboxylase/ornithine decarboxylase	0.0327	0.184	0.2764
Echinococcus multilocularis	spermidine synthase	0.1105	0.665	1
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0061	0.0196	0.0294
Echinococcus granulosus	PWWP domain containing protein 2A	0.004	0.0061	0.0092
Schistosoma mansoni	hepatoma derived growth factor	0.004	0.0061	0.0098
Trypanosoma brucei	Histone methylation protein DOT1, putative	0.0049	0.0119	0.0178
Schistosoma mansoni	hypothetical protein	0.0054	0.0148	0.0237
Schistosoma mansoni	uridine phosphorylase	0.0193	0.1009	0.1613
Trypanosoma brucei	spermidine synthase	0.1105	0.665	1
Leishmania major	histone-lysine N-methyltransferase, putative	0.0049	0.0119	0.0178
Echinococcus multilocularis	histone arginine methyltransferase CARMER	0.015	0.0743	0.1117
Echinococcus granulosus	uridine phosphorylase 1	0.0193	0.1009	0.1518
Trypanosoma cruzi	histone-lysine N-methyltransferase, putative	0.0049	0.0119	0.0178
Toxoplasma gondii	histone arginine methyltransferase PRMT1	0.0032	0.0012	0.0055
Trypanosoma brucei	S-adenosylmethionine decarboxylase proenzyme, putative	0.0672	0.397	0.597
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Echinococcus granulosus	histone arginine methyltransferase CARMER	0.015	0.0743	0.1117
Onchocerca volvulus		0.0271	0.1493	0.1491
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.4658
Trypanosoma cruzi	MIZ/SP-RING zinc finger, putative	0.004	0.0061	0.0092
Trypanosoma brucei	S-adenosylmethionine decarboxylase	0.0672	0.397	0.597
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.0002	0.0003
Echinococcus granulosus	SET and MYND domain containing protein 3	0.0073	0.0267	0.0401
Brugia malayi	hypothetical protein	0.0372	0.212	0.2332
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0255	0.028
Echinococcus multilocularis	protein arginine methyltransferase	0.0032	0.0012	0.0018
Leishmania major	S-adenosylmethionine decarboxylase	0.0672	0.397	0.597
Echinococcus multilocularis	PWWP domain containing protein 2A	0.004	0.0061	0.0092
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0193	0.1009	0.1613
Echinococcus granulosus	spermidine synthase	0.1105	0.665	1
Trypanosoma brucei	uridine phosphorylase	0.0193	0.1009	0.1518
Toxoplasma gondii	DNA methyltransferase 2, putative	0.0204	0.1077	0.497
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0157	0.0789	0.1261
Schistosoma mansoni	purine nucleoside phosphorylase	0.0193	0.1009	0.1613
Mycobacterium tuberculosis	Probable spermidine synthase SpeE (putrescine aminopropyltransferase) (aminopropyltransferase) (SPDSY)	0.0871	0.5202	1
Schistosoma mansoni	adenosylhomocysteinase	0.0235	0.1271	0.2031
Loa Loa (eye worm)	PWWP domain-containing protein	0.004	0.0061	0.0067
Brugia malayi	Disco-interacting protein 2 homolog	0.0157	0.0789	0.0868
Leishmania major	hypothetical protein, conserved	0.0049	0.0119	0.0178
Entamoeba histolytica	hypothetical protein	0.0193	0.1009	0.4658
Leishmania major	arginine N-methyltransferase-like protein	0.0032	0.0012	0.0018
Schistosoma mansoni	hypothetical protein	0.004	0.0061	0.0098
Echinococcus granulosus	geminin	0.0174	0.0896	0.1347
Entamoeba histolytica	hypothetical protein	0.0061	0.0196	0.0902
Echinococcus multilocularis	DNA methyltransferase 2, putative	0.0204	0.1077	0.1619
Toxoplasma gondii	C-5 cytosine-specific DNA methylase superfamily protein	0.0204	0.1077	0.497
Plasmodium falciparum	purine nucleoside phosphorylase	0.0193	0.1009	0.1515
Loa Loa (eye worm)	hypothetical protein	0.0385	0.2197	0.2416
Schistosoma mansoni	hypothetical protein	0.004	0.0061	0.0098
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.4658
Schistosoma mansoni	protein arginine N-methyltransferase 1	0.0032	0.0012	0.0019
Brugia malayi	hypothetical protein	0.0061	0.0196	0.0215
Brugia malayi	F/Y-rich N-terminus family protein	0.0031	0.001	0.0011
Loa Loa (eye worm)	spermidine synthase	0.1105	0.665	0.7314
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0529	0.0582
Trypanosoma brucei	Histone-lysine N-methyltransferase, H3 lysine-76 specific	0.0049	0.0119	0.0178
Loa Loa (eye worm)	SET domain-containing protein	0.014	0.0683	0.0751
Loa Loa (eye worm)	adenosylhomocysteinase	0.038	0.2167	0.2383
Onchocerca volvulus		0.0167	0.0846	0.0844
Toxoplasma gondii	histone arginine methyltransferase PRMT4/CARM1	0.015	0.0743	0.3429
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.1042	0.6259	0.6884
Entamoeba histolytica	DNA (cytosine-5)-methyltransferase, putative	0.0204	0.1077	0.497
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0193	0.1009	0.111
Loa Loa (eye worm)	uridine phosphorylase	0.0193	0.1009	0.111
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0167	0.0846	0.0931
Onchocerca volvulus		0.0157	0.0789	0.0787
Plasmodium falciparum	spermidine synthase	0.1105	0.665	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.1042	0.6259	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0193	0.1009	0.4658
Loa Loa (eye worm)	Carm1-pending protein	0.015	0.0743	0.0817
Echinococcus multilocularis	disco interacting protein 2	0.0157	0.0789	0.1186
Schistosoma mansoni	suppressor of variegation 4-20-related	0.014	0.0683	0.1091
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0098	0.0425	0.0639
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.4658
Schistosoma mansoni	protein arginine n-methyltransferase	0.015	0.0743	0.1187
Brugia malayi	Carm1-pending protein	0.015	0.0743	0.0817
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0221	0.1186	0.1894
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0271	0.1493	0.2385
Loa Loa (eye worm)	SET domain-containing protein	0.0206	0.1089	0.1197
Brugia malayi	Pre-SET motif family protein	0.15	0.9092	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0193	0.1009	0.1613
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.1042	0.6259	0.9412
Onchocerca volvulus		0.004	0.0061	0.0059
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0193	0.1009	0.1518
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.0798	0.1197
Schistosoma mansoni	adenosylhomocysteinase	0.0235	0.1271	0.2031
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.15	0.9092	1
Treponema pallidum	pfs protein (pfs)	0.0193	0.1009	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0221	0.1186	0.1783
Leishmania major	nucleoside phosphorylase-like protein	0.0193	0.1009	0.1518
Schistosoma mansoni	protein arginine N-methyltransferase 1	0.0032	0.0012	0.0019
Brugia malayi	Histone-lysine N-methyltransferase, H3 lysine-79 specific	0.0385	0.2197	0.2416
Plasmodium falciparum	DNA (cytosine-5)-methyltransferase	0.0204	0.1077	0.1617
Echinococcus multilocularis	hepatoma derived growth factor protein	0.004	0.0061	0.0092
Trypanosoma cruzi	spermidine synthase, putative	0.1105	0.665	1
Leishmania major	spermidine synthase	0.1105	0.665	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0345	0.1953	0.2934
Toxoplasma gondii	adenosylhomocysteinase, putative	0.038	0.2167	1
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.1009	0.1009
Schistosoma mansoni	methylthioadenosine phosphorylase	0.1042	0.6259	1
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0002	0.0002
Brugia malayi	dihydrofolate reductase family protein	0.0415	0.2384	0.2622
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Loa Loa (eye worm)	hypothetical protein	0.0372	0.212	0.2332
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0415	0.2384	0.3279
Loa Loa (eye worm)	S-adenosylmethionine decarboxylase proenzyme	0.0672	0.397	0.4367
Schistosoma mansoni	hypothetical protein	0.003	0.0002	0.0004
Brugia malayi	SET domain containing protein	0.0206	0.1089	0.1197
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0075	0.0113
Schistosoma mansoni	phd finger protein	0.004	0.0061	0.0098
Echinococcus multilocularis	histone lysine N methyltransferase, H3 lysine 36	0.0053	0.0142	0.0214
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0052	0.0057
Brugia malayi	PWWP domain containing protein	0.004	0.0061	0.0067
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.0798	0.3684
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Brugia malayi	S-adenosylmethionine decarboxylase proenzyme	0.0672	0.397	0.4367
Plasmodium falciparum	protein arginine N-methyltransferase 1	0.0032	0.0012	0.0015
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0193	0.1009	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0041	0.0062
Brugia malayi	Spermidine synthase	0.1105	0.665	0.7314
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.038	0.2167	0.2167
Echinococcus multilocularis	cpg binding protein	0.0168	0.0857	0.1288
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.016	0.0806	0.3719
Echinococcus multilocularis	SET and MYND domain containing protein 3	0.0073	0.0267	0.0401
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0193	0.1009	0.1007
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0415	0.2384	0.2619
Echinococcus multilocularis	PWWP domain containing protein 2A	0.004	0.0061	0.0092
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1515
Schistosoma mansoni	adenosylhomocysteinase	0.038	0.2167	0.3462
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.0798	0.12
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0193	0.1009	0.1518
Plasmodium vivax	SET domain protein, putative	0.016	0.0806	0.1209
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.4658
Trypanosoma cruzi	spermidine synthase, putative	0.1105	0.665	1
Schistosoma mansoni	microtubule-associated protein tau	0.0715	0.4239	0.6772
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Brugia malayi	Adenosylhomocysteinase	0.038	0.2167	0.2383
Plasmodium vivax	protein arginine N-methyltransferase 1, putative	0.0032	0.0012	0.0015
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.016	0.0806	0.1212
Brugia malayi	Pre-SET motif family protein	0.0195	0.1022	0.1124
Trypanosoma brucei	histone-lysine n-methyltransferase	0.0049	0.0119	0.0178
Giardia lamblia	UPL-1	0.0193	0.1009	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.1042	0.6259	1
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.0206	0.1089	0.1637
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.4658
Echinococcus multilocularis	adenosylhomocysteinase	0.038	0.2167	0.3259
Leishmania major	hypothetical protein, conserved	0.0049	0.0119	0.0178
Brugia malayi	MTAP	0.1042	0.6259	0.6884
Trypanosoma cruzi	Histone-lysine N-methyltransferase, H3 lysine-76 specific	0.0049	0.0119	0.0178
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0926	0.5543	0.6097
Leishmania major	S-adenosylhomocysteine hydrolase	0.038	0.2167	0.3259
Toxoplasma gondii	phosphorylase family protein	0.0193	0.1009	0.4658
Echinococcus granulosus	purine nucleoside phosphorylase	0.0193	0.1009	0.1518
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1009	0.1009
Echinococcus granulosus	S adenosylmethionine decarboxylase proenzyme	0.0672	0.397	0.597
Schistosoma mansoni	dihydrofolate reductase	0.0415	0.2384	0.3809
Toxoplasma gondii	hypothetical protein	0.0345	0.1953	0.9011
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0119	0.0554	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0503	0.0553
Schistosoma mansoni	cpg binding protein	0.0168	0.0857	0.1369
Trypanosoma brucei	S-adenosylmethionine decarboxylase	0.0672	0.397	0.597
Schistosoma mansoni	SET domain protein	0.0054	0.0153	0.0244
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0193	0.1009	0.4658
Schistosoma mansoni	adenosylhomocysteinase	0.0235	0.1271	0.2031
Brugia malayi	SET domain containing protein	0.014	0.0683	0.0751
Brugia malayi	SET domain containing protein	0.0124	0.0584	0.0642
Plasmodium vivax	DNA (cytosine-5)-methyltransferase, putative	0.0204	0.1077	0.1617
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.1009	0.1009
Echinococcus granulosus	DNA methyltransferase 2, putative	0.0204	0.1077	0.1619

Activities

Activity type	Activity value	Assay description	Source	Reference
(binding)	0	Activity of substrate for human Folyl-polyglutamate synthetase was evaluated and compared to that of aminopterin (AMT)	ChEMBL.	9554874
(binding)	0	Binding affinity of the compound was evaluated on CCRF-CEM human leukemia cell Folyl-polyglutamate synthetase synthetase.	ChEMBL.	9554874
EC50 (functional)	= 3600 nM	Growth inhibition was measured as for inhibition of growth in CCRF-CEM cells.	ChEMBL.	9554874
EC50 (functional)	= 3600 nM	Growth inhibition was measured as for inhibition of growth in CCRF-CEM cells.	ChEMBL.	9554874
EC50 (functional)	= 10300 nM	Growth inhibition was measured for inhibition of growth in CCRF-CEM subline resistant to MTX solely as a result of a 20-fold increase in wild-type DHFR protein and activity.	ChEMBL.	9554874
EC50 (functional)	= 10300 nM	Growth inhibition was measured for inhibition of growth in CCRF-CEM subline resistant to MTX solely as a result of a 20-fold increase in wild-type DHFR protein and activity.	ChEMBL.	9554874
EC50 (functional)	> 50000 nM	Growth inhibition was measured for inhibition of growth in CCRF-CEM sublines resistant to MTX solely as a result of decreased polyglutamation.	ChEMBL.	9554874
EC50 (functional)	> 50000 nM	Growth inhibition was measured for inhibition of growth in CCRF-CEM sublines resistant to MTX solely as a result of decreased polyglutamation.	ChEMBL.	9554874
EC50 (functional)	> 100000 nM	Growth inhibition was measured for inhibition of growth in FaDu human squamous cell carcinoma of the head and neck.	ChEMBL.	9554874
EC50 (functional)	> 100000 nM	Growth inhibition was measured for inhibition of growth in FaDu human squamous cell carcinoma of the head and neck.	ChEMBL.	9554874
IC50 (binding)	= 0.97 uM	Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in M. avium.	ChEMBL.	9554874
IC50 (binding)	= 0.97 uM	Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in M. avium.	ChEMBL.	9554874
IC50 (binding)	= 10.9 uM	Inhibition of P. carinii dihydrofolate reductase	ChEMBL.	9554874
IC50 (binding)	= 10.9 uM	Inhibition of P. carinii dihydrofolate reductase	ChEMBL.	9554874
IC50 (binding)	= 21.5 uM	Inhibition of T. gondii Dihydrofolate reductase	ChEMBL.	9554874
IC50 (binding)	= 21.5 uM	Inhibition of T. gondii Dihydrofolate reductase	ChEMBL.	9554874
IC50 (binding)	= 85.8 uM	Inhibition of Dihydrofolate reductase of rat liver	ChEMBL.	9554874
IC50 (binding)	= 85.8 uM	Inhibition of Dihydrofolate reductase of rat liver	ChEMBL.	9554874
Km (binding)	= 6.2 uM	Binding affinity of the compound was evaluated on CCRF-CEM human leukemia cell folylpolyglutamate synthetase.	ChEMBL.	9554874
Km (binding)	= 6.2 uM	Binding affinity of the compound was evaluated on CCRF-CEM human leukemia cell folylpolyglutamate synthetase.	ChEMBL.	9554874
Relative Vmax (binding)	= 0.29	Activity of substrate for human FPGS was evaluated and compared to that of aminopterin (AMT)	ChEMBL.	9554874
Relative Vmax/Km (binding)	= 0.05 rel	Selectivity for binding affinity of the compound and activity of substrate for human FPGS	ChEMBL.	9554874
Selectivity ratio (binding)	= 4	Selectivity of the compound for dihydrofolate reductase enzyme in rat liver T. gondii	ChEMBL.	9554874
Selectivity ratio (binding)	= 7.9	Selectivity of the compound for dihydrofolate reductase enzyme in rat liver and P. carinii	ChEMBL.	9554874
Selectivity ratio (binding)	= 88	Selectivity of the compound for dihydrofolate reductase enzyme in rat liver and M. avium	ChEMBL.	9554874

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9554874

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: CHEMBL418214
PubChem: 10624126

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 42047