TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 269.254 | Formula: C11H15N3O5
H donors: 2 H acceptors: 3 LogP: -1.63 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)O[C@@H]1C[C@H](O[C@@H]1n1ccc(nc1=O)N)CO
InChi: 1S/C11H15N3O5/c1-6(16)18-8-4-7(5-15)19-10(8)14-3-2-9(12)13-11(14)17/h2-3,7-8,10,15H,4-5H2,1H3,(H2,12,13,17)/t7-,8?,10+/m0/s1
InChiKey: CBYPOQZFPVEGRZ-HKJUDDBKSA-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

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
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.1663	0.1663
Schistosoma mansoni	hypothetical protein	0.0017	0.1663	0.2148
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.1669	0.2156
Entamoeba histolytica	hypothetical protein	0.0036	0.586	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.7742	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1663	0.2148
Echinococcus granulosus	GPCR family 2	0.0017	0.1663	0.2148
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.1669	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.1663	0.1663
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.586	0.7569
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.1669	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.6141	0.6141
Schistosoma mansoni	hypothetical protein	0.0036	0.586	0.7569
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.1663	0.2148
Onchocerca volvulus		0.001	0	0.5
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0.1669	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.001	0	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.1669	0.2156
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.1669	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.1663	0.2148
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0.1669	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7742	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.586	0.7569
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.7742	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.1669	0.1669
Brugia malayi	isocitrate dehydrogenase	0.0017	0.1669	0.1669
Echinococcus multilocularis	GPCR, family 2	0.0017	0.1663	0.2148
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1663	0.1663
Entamoeba histolytica	hypothetical protein	0.0036	0.586	0.5
Brugia malayi	hypothetical protein	0.0036	0.586	0.586
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.586	0.7569
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.1663	0.1663
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7742	1
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.1669	0.1669
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.1669	0.2156
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.6141	0.6141
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.1669	0.2156
Loa Loa (eye worm)	hypothetical protein	0.0055	1	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.1669	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.6141	0.7932
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0017	0.1669	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.7742	0.7742
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7742	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.7742	0.7742
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.1669	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.1663	0.2148
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.1663	0.2148
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.1669	0.2156
Entamoeba histolytica	hypothetical protein	0.0036	0.586	0.5
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.1669	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.1669	0.2156
Schistosoma mansoni	hypothetical protein	0.0017	0.1663	0.2148
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.7742	1
Entamoeba histolytica	hypothetical protein	0.0036	0.586	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.7742	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.1663	0.2148
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.1669	0.5
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.1669	0.2156

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 2 uM	Effective dose to inhibit the replication of P388 cell line in vitro.	ChEMBL.	1995894
ED50 (functional)	= 3 uM	Inhibit the replication of CCRF-CEM cell line in vitro.	ChEMBL.	1995894
ED50 (functional)	= 5 uM	Effective dose to inhibit the replication of L1210 cell line in vitro.	ChEMBL.	1995894
ED50 (functional)	= 20 uM	Effective dose to inhibit the replication of S180 cell line in vitro.	ChEMBL.	1995894

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: 368990

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 278451