Detailed information for compound 1565587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 214.263 | Formula: C13H14N2O
  • H donors: 1 H acceptors: 2 LogP: 2.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC/C(=C(\C(=O)N)/C#N)/c1ccccc1
  • InChi: 1S/C13H14N2O/c1-2-6-11(12(9-14)13(15)16)10-7-4-3-5-8-10/h3-5,7-8H,2,6H2,1H3,(H2,15,16)/b12-11+
  • InChiKey: IBRWJJCFUGQAAF-VAWYXSNFSA-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 isocitrate dehydrogenase 0.0178 0.0014 0.0014
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0178 0.0014 0.0014
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1468 1 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0303 0.0982 0.0969
Brugia malayi Probable isocitrate dehydrogenase 0.0178 0.0014 0.0014
Schistosoma mansoni metabotropic glutamate receptor 0.0303 0.0982 0.0982
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1468 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1468 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0178 0.0014 0.0014
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1468 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1468 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0446 0.2085 0.2073
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0178 0.0014 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0178 0.0014 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1468 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.1468 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1468 1 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1468 1 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0178 0.0014 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1468 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0328 0.1173 0.1173
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0178 0.0014 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0178 0.0014 0.0014
Echinococcus granulosus metabotropic glutamate receptor 5 0.0446 0.2085 0.2073
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0446 0.2085 0.2073
Loa Loa (eye worm) glutamate receptor 0.0362 0.1437 0.1425
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1468 1 1
Schistosoma mansoni unc-13 (munc13) 0.0178 0.0014 0.0014
Loa Loa (eye worm) isocitrate dehydrogenase 0.1468 1 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0178 0.0014 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1468 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0178 0.0014 0.0014
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1468 1 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0178 0.0014 0.0014
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1468 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1468 1 0.5
Brugia malayi Isocitrate dehydrogenase 0.1468 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.1468 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0412 0.1821 0.1821
Toxoplasma gondii isocitrate dehydrogenase 0.1468 1 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0362 0.1437 0.1437
Echinococcus granulosus metabotropic glutamate receptor 2 0.0303 0.0982 0.0969

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 11.1 % Inhibition of human thrombin using Boc-VPR-AMC as substrate at 25 uM preincubated for 15 mins before substrate addition measured up to 10 mins by spectrofluorimetry ChEMBL. 22094280

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

Bibliographic References

1 literature reference was collected for this gene.

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