Detailed information for compound 284410

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 214.263 | Formula: C13H14N2O
  • H donors: 1 H acceptors: 2 LogP: 2.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N)c(cc(c1C)C)C(=O)C1CC1
  • InChi: 1S/C13H14N2O/c1-7-5-10(13(16)9-3-4-9)12(15)11(6-14)8(7)2/h5,9H,3-4,15H2,1-2H3
  • InChiKey: VRZWPLXHLOAPIA-UHFFFAOYSA-N  


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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
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0018 0.0018
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0395 0.0942 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0395 0.0942 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0018 0.0015
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0395 0.0942 0.5
Trypanosoma cruzi folylpolyglutamate synthetase 0.0395 0.0942 0.5
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0395 0.0942 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0018 0.0015
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.4033 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0018 0.0015
Mycobacterium ulcerans hypothetical protein 0.0024 0.0018 0.0015
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.4033 1 1
Schistosoma mansoni folylpolyglutamate synthase 0.0395 0.0942 0.5
Brugia malayi FolC bifunctional protein 0.0395 0.0942 1
Mycobacterium tuberculosis Possible ligase 0.0395 0.0942 0.0942
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0018 0.5
Loa Loa (eye worm) FolC protein 0.0395 0.0942 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0018 0.5
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.2335 0.5773 0.5772
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0018 0.0015
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0395 0.0942 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.4033 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0018 0.0018
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0395 0.0942 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.1192 0.2925 0.2189
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.1192 0.2925 0.2912
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.2335 0.5773 0.5772
Loa Loa (eye worm) hypothetical protein 0.0024 0.0018 0.0163
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.1192 0.2925 0.2923
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.4033 1 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.2335 0.5773 0.4025
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.4033 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.2335 0.5773 0.5772
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0395 0.0942 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0018 0.0163
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0002 0.0002
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.1192 0.2925 0.2923
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0395 0.0942 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0018 0.0015
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0395 0.0942 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.1192 0.2925 0.2923
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.2335 0.5773 0.4025
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0395 0.0942 0.0939
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.1192 0.2925 0.2923
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0395 0.0942 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0018 0.0015
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.1192 0.2925 0.2925
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0018 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.2335 0.5773 0.5333
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0395 0.0942 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0018 0.0163
Leishmania major folylpolyglutamate synthetase 0.0395 0.0942 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0018 0.0015
Mycobacterium leprae possible ligase 0.0395 0.0942 0.0925

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 23 % Evaluated for seizure threshold test at a dose 600 mg/kg &MST is the metrazole seizure threshold to persistent clonus ChEMBL. 6330354
Change (functional) = 23 % Evaluated for seizure threshold test at a dose 600 mg/kg &MST is the metrazole seizure threshold to persistent clonus ChEMBL. 6330354
Change (functional) = 37 % Evaluated for seizure threshold test at a dose 600 mg/kg &MMT is the maximal metrazole threshold to tonic flexion. ChEMBL. 6330354
Change (functional) = 37 % Evaluated for seizure threshold test at a dose 600 mg/kg &MMT is the maximal metrazole threshold to tonic flexion. ChEMBL. 6330354
ED50 (functional) = 600 mg kg-1 Effective dose (ED50) was determined in sc Met (pentylenetetrazol) seizure threshold test ChEMBL. 6330354
ED50 (functional) = 600 mg kg-1 Effective dose (ED50) was determined in sc Met (pentylenetetrazol) seizure threshold test ChEMBL. 6330354
TD50 (ADMET) > 600 mg kg-1 Compound was determined in rotorod test and expressed as TD50 ChEMBL. 6330354
TD50 (ADMET) > 600 mg kg-1 Compound was determined in rotorod test and expressed as TD50 ChEMBL. 6330354

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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