TDR Targets

Basic information

Technical information

TDR Targets ID: 931754
Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy lamino]-3,5-dimethylbenzoyl]amino]pentanedioi c acid
MW: 482.492 | Formula: C22H26N8O5
H donors: 5 H acceptors: 9 LogP: 0.27 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1cc(C)c(c(c1)C)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
InChi: 1S/C22H26N8O5/c1-10-6-12(20(33)27-14(21(34)35)4-5-15(31)32)7-11(2)17(10)30(3)9-13-8-25-19-16(26-13)18(23)28-22(24)29-19/h6-8,14H,4-5,9H2,1-3H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
InChiKey: CWNBTJBVWQVXSR-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

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-dimethyl-benzoyl]amino]pentanedioic acid
2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]-3,5-dimethylphenyl]-oxomethyl]amino]pentanedioic acid
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-dimethyl-benzoyl]amino]glutaric acid
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-dimethyl-phenyl]carbonylamino]pentanedioic acid
Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]-3,5-dimethylbenzoyl]-, L-
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]-3,5-dimethylbenzoyl]-
NSC138568

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0301	0.0301
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0063	0.5
Brugia malayi	hypothetical protein	0.0166	0.0301	0.0239
Loa Loa (eye worm)	sema domain-containing protein	0.0166	0.0301	0.0301
Echinococcus granulosus	transcription factor collier	0.0073	0.0063	0.0063
Schistosoma mansoni	hypothetical protein	0.0166	0.0301	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0301	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0301	0.0301
Schistosoma mansoni	hypothetical protein	0.0166	0.0301	0.0301
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0063	0.5
Schistosoma mansoni	fibrocystin l	0.0073	0.0063	0.0063
Echinococcus granulosus	exocyst complex component 2	0.0073	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0301	0.0301
Brugia malayi	Sema domain containing protein	0.0166	0.0301	0.0239
Echinococcus multilocularis	roundabout 2	0.0055	0.0018	0.0009
Entamoeba histolytica	tyrosin kinase, putative	0.0098	0.0127	1
Loa Loa (eye worm)	hypothetical protein	0.0384	0.0855	0.0855
Schistosoma mansoni	serine/threonine protein kinase	0.3975	1	1
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0638	0.1502	0.1502
Brugia malayi	Sema domain containing protein	0.0166	0.0301	0.0239
Echinococcus granulosus	plexin a4	0.0457	0.104	0.104
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0063	0.0063
Echinococcus granulosus	twitchin	0.0062	0.0035	0.0035
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Schistosoma mansoni	plexin	0.0218	0.0431	0.0431
Echinococcus multilocularis	transcription factor collier	0.0073	0.0063	0.0054
Brugia malayi	plexin A	0.0457	0.104	0.0983
Onchocerca volvulus	Tyrosine kinase homolog	0.0185	0.0349	0.1394
Schistosoma mansoni	hypothetical protein	0.0073	0.0063	0.0063
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0227	0.0454	0.0394
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0063	0.5
Schistosoma mansoni	nephrin	0.0052	0.0009	0.0009
Echinococcus multilocularis	semaphorin 5B	0.0166	0.0301	0.0292
Loa Loa (eye worm)	sema domain-containing protein	0.0166	0.0301	0.0301
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.3975	1	1
Loa Loa (eye worm)	plexin A	0.0457	0.104	0.104
Onchocerca volvulus		0.0384	0.0855	1
Echinococcus granulosus	neuroglian	0.0052	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0431	0.0431
Schistosoma mansoni	hypothetical protein	0.0218	0.0431	0.0431
Brugia malayi	hypothetical protein	0.0166	0.0301	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0063	0.0063
Schistosoma mansoni	semaphorin 5-related	0.0166	0.0301	0.0301
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.3975	1	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0301	0.0301
Schistosoma mansoni	plexin	0.0384	0.0855	0.0855
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0301	0.0301
Echinococcus multilocularis	hypothetical protein	0.0166	0.0301	0.0292
Onchocerca volvulus		0.0166	0.0301	0.0561
Echinococcus granulosus	semaphorin 1A	0.0166	0.0301	0.0301
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.3975	1	1
Schistosoma mansoni	hypothetical protein	0.0073	0.0063	0.0063
Echinococcus multilocularis	exocyst complex component 2	0.0073	0.0063	0.0054
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0227	0.0454	0.0454
Entamoeba histolytica	protein kinase domain containing protein	0.0098	0.0127	1
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0063	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0063	0.0063
Echinococcus granulosus	roundabout 2	0.0055	0.0018	0.0018
Echinococcus granulosus	semaphorin 5B	0.0166	0.0301	0.0301
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0063	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0063	0.5
Brugia malayi	Plexin repeat family protein	0.0384	0.0855	0.0797
Echinococcus multilocularis	plexin a4	0.0457	0.104	0.1032

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 39.2 uM	TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat	ChEMBL.	11465411

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: CHEMBL2074658

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 931754