Detailed information for compound 317523

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.324 | Formula: C13H12N4O4S
  • H donors: 3 H acceptors: 6 LogP: 0.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
  • InChi: 1S/C13H12N4O4S/c18-9(3-4-10(19)20)16-8-2-1-5-14-11(8)12(21)17-13-15-6-7-22-13/h1-2,5-7H,3-4H2,(H,16,18)(H,19,20)(H,15,17,21)
  • InChiKey: INCXLMPWRCRQMD-UHFFFAOYSA-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
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0294 0.2713 0.0726
Loa Loa (eye worm) hypothetical protein 0.0715 1 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.2713 0.2713
Echinococcus multilocularis small conductance calcium activated potassium 0.0405 0.4632 0.2633
Loa Loa (eye worm) hypothetical protein 0.0405 0.4632 0.4632
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0715 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0715 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0335 0.3424 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0715 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0335 0.3424 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0715 1 1
Schistosoma mansoni hypothetical protein 0.0405 0.4632 0.3169
Schistosoma mansoni patched 1 0.0294 0.2713 0.0726
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0715 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0715 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0294 0.2713 0.2713
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0335 0.3424 1
Schistosoma mansoni calcium-activated potassium channel 0.0405 0.4632 0.3169
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0715 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0335 0.3424 1
Echinococcus granulosus small conductance calcium activated potassium 0.0405 0.4632 0.2633
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0715 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Inhibitory concentration against Methionine aminopeptidase-1 (EcMetAP1) ChEMBL. 15664829
IC50 (binding) = 2.27 uM Inhibitory concentration against Methionine aminopeptidase-1 (ScMetAP1) ChEMBL. 15664829

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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