Detailed information for compound 326885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.305 | Formula: C13H17N5O5
  • H donors: 5 H acceptors: 6 LogP: -2.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1OC([C@]([C@@H]1O)(C)O)n1cc(c2c1ncnc2N)C(=O)N
  • InChi: 1S/C13H17N5O5/c1-13(22)8(20)6(3-19)23-12(13)18-2-5(10(15)21)7-9(14)16-4-17-11(7)18/h2,4,6,8,12,19-20,22H,3H2,1H3,(H2,15,21)(H2,14,16,17)/t6-,8-,12?,13-/m1/s1
  • InChiKey: JWXUVPMFIQHRJE-XNBWUHACSA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.5277 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 1 1
Brugia malayi AMP-binding enzyme family protein 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.6421 0.6421
Mycobacterium ulcerans hypothetical protein 0.0027 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.6421 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.6421 0.6421
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.5277 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.6421 0.6421
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.5844 0.5844
Loa Loa (eye worm) hypothetical protein 0.002 0.6421 0.6421
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.5844 0.5844
Loa Loa (eye worm) hypothetical protein 0.0027 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 1 1
Plasmodium falciparum acyl-CoA synthetase 0.002 0.6421 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.5277 1
Onchocerca volvulus 0.0027 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.5277 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.5277 0.5277
Loa Loa (eye worm) hypothetical protein 0.0027 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.5277 0.5277
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.5277 0.8218
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.5844 0.5844
Loa Loa (eye worm) hypothetical protein 0.0027 1 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.6421 0.6421
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.6421 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.6421 0.6421
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.5277 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.5277 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.5277 1
Loa Loa (eye worm) hypothetical protein 0.002 0.6421 0.6421
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.5277 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.5277 0.5277
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.5277 0.8218
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.5277 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.5277 1
Brugia malayi isocitrate dehydrogenase 0.0018 0.5277 0.5277
Brugia malayi AMP-binding enzyme family protein 0.0027 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.5277 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.5277 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.5277 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.5277 0.5277
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.5844 0.5844

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) ~ 33 uM Cytotoxicity of the compound against HB-1 cells in an MTS-based assay ChEMBL. 15456273
EC50 (functional) = 0.08 uM Inhibition of HCV RNA replication in a subgenomic bicistronic replicon assay in HB-1 cells ChEMBL. 15456273

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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