TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 576.557 | Formula: C28H28N6O8
H donors: 6 H acceptors: 8 LogP: 1.34 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)C(C(=O)c1nc2c(o1)cccc2)CCCc1c(N)nc([nH]c1=O)N
InChi: 1S/C28H28N6O8/c29-23-17(25(39)34-28(30)33-23)5-3-4-16(22(37)26-32-18-6-1-2-7-20(18)42-26)14-8-10-15(11-9-14)24(38)31-19(27(40)41)12-13-21(35)36/h1-2,6-11,16,19H,3-5,12-13H2,(H,31,38)(H,35,36)(H,40,41)(H5,29,30,33,34,39)/t16?,19-/m0/s1
InChiKey: QOAXBOFTGASPCK-CVMIBEPCSA-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	phosphoribosylglycinamide formyltransferase, phosphoribosylglycinamide synthetase, phosphoribosylaminoimidazole synthetase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	Get druggable targets OG5_126894	All targets in OG5_126894
Candida albicans	purine biosynthesis	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Candida albicans	ADE5,7 bifunctional ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Candida albicans	N terminus of ADE5,7 bifunctional ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	Get druggable targets OG5_126894	All targets in OG5_126894
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	Get druggable targets OG5_126894	All targets in OG5_126894
Onchocerca volvulus		Get druggable targets OG5_126894	All targets in OG5_126894
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	Get druggable targets OG5_126894	All targets in OG5_126894

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
Schistosoma mansoni	lamin	0.0028	0.0678	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0531	0.0531
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0033	0.0941	0.1191
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.3662	0.5056
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0531	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0033	0.0941	0.1299
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0033	0.0941	0.755
Schistosoma mansoni	aldehyde dehydrogenase	0.0033	0.0941	0.1673
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.3662	0.3662
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.3662	0.5056
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0678	0.0678
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0531	0.5641
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0067	0.0067
Brugia malayi	hypothetical protein	0.0025	0.0531	0.0531
Echinococcus granulosus	integrin beta 2	0.0166	0.7243	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0678	0.0678
Loa Loa (eye worm)	integrin beta-2	0.0224	1	1
Leishmania major	hypothetical protein, conserved	0.0025	0.0531	0.5641
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0033	0.0941	0.1299
Brugia malayi	hypothetical protein	0.0034	0.0978	0.0978
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	0.004	0.1246	0.1578
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0678	0.0678
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0531	1
Echinococcus multilocularis	lamin	0.0028	0.0678	0.0937
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0067	0.0067
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	0.004	0.1246	0.1578
Brugia malayi	intermediate filament protein	0.0028	0.0678	0.0678
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3662	0.6509
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0678	0.1206
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0034	0.0978	0.0978
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3662	0.6509
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0033	0.0941	1
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.004	0.1246	1
Echinococcus multilocularis	musashi	0.0028	0.0678	0.0937
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	0.004	0.1246	0.1578
Echinococcus granulosus	intermediate filament protein	0.0028	0.0678	0.0937
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0033	0.0941	0.1191
Schistosoma mansoni	lamin	0.0028	0.0678	0.1206
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0531	1
Schistosoma mansoni	integrin beta subunit	0.0132	0.5626	1
Brugia malayi	Kelch motif family protein	0.0034	0.0978	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0654	0.0654
Onchocerca volvulus		0.004	0.1246	1
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	0.0026	0.0608	0.4879
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3662	0.6509
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.3662	0.5056
Echinococcus granulosus	lamin dm0	0.0028	0.0678	0.0937
Schistosoma mansoni	aldehyde dehydrogenase	0.0033	0.0941	0.1673
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.3662	0.3662
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.018	0.7901	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0531	1
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.018	0.7901	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0531	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.3662	0.5056
Toxoplasma gondii	aldehyde dehydrogenase	0.0033	0.0941	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0531	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0978	0.0978
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0033	0.0941	0.1191
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.018	0.7901	1
Echinococcus granulosus	lamin	0.0028	0.0678	0.0937
Onchocerca volvulus		0.0032	0.0863	0.3254
Echinococcus multilocularis	integrin beta 2	0.0166	0.7243	1
Echinococcus multilocularis	lamin dm0	0.0028	0.0678	0.0937
Brugia malayi	hypothetical protein	0.0016	0.0116	0.0116

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.6 uM	Inhibition of human glycinamide ribonucleotide transformylase	ChEMBL.	18053726
Ki (binding)	= 0.6 uM	Inhibition of human glycinamide ribonucleotide transformylase	ChEMBL.	18053726

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 516846