Detailed information for compound 17379

Basic information

Technical information
  • TDR Targets ID: 17379
  • Name: 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene -6-carbonitrile
  • MW: 268.31 | Formula: C16H16N2O2
  • H donors: 0 H acceptors: 2 LogP: 1.71 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)C(=CC(O2)(C)C)N1CCCC1=O
  • InChi: 1S/C16H16N2O2/c1-16(2)9-13(18-7-3-4-15(18)19)12-8-11(10-17)5-6-14(12)20-16/h5-6,8-9H,3-4,7H2,1-2H3
  • InChiKey: QWRCNPCAYFAKBU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-1-benzopyran-6-carbonitrile
  • 4-(2-ketopyrrolidino)-2,2-dimethyl-chromene-6-carbonitrile
  • 2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-chromenecarbonitrile
  • 4-(2-ketopyrrolidin-1-yl)-2,2-dimethyl-chromene-6-carbonitrile

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
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3014 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3014 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1414 0.0976 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1414 0.0976 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1414 0.0976 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3014 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3014 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3014 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3014 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3014 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3014 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1414 0.0976 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3014 1 1

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 4 % Increase in threshold voltage (applied via a subcutaneous and a buccal electrode) for inducing tonic hind limb extension seizures in 50% (CV50) in mouse MEST model at a dose of 10 mg/kg orally ChEMBL. No reference
Change (functional) = 4 % Increase in threshold voltage (applied via a subcutaneous and a buccal electrode) for inducing tonic hind limb extension seizures in 50% (CV50) in mouse MEST model at a dose of 10 mg/kg orally ChEMBL. No reference
IC50 (functional) = 1.57 uM Inhibition of spontaneous tone in Guinea pig tracheal spiral strips. ChEMBL. 2231602
Intrinsic activity (functional) = 0.91 Intrinsic activity measured on Guinea pig tracheal spiral strips. ChEMBL. 2231602
Max fall in blood pressure (functional) = 12 % Maximum fall in blood pressure was evaluated at an oral dose of 0.3 mg/kg in (SHR)spontaneous hypertensive rats ChEMBL. 3783581
Max fall in blood pressure (functional) = 12 % The compound was tested for the maximum fall in systolic blood pressure 1-6 hr of 0.1 mg/kg oral dose administration in rats ChEMBL. 1659637
Max fall in blood pressure (functional) = 47 % Maximum fall in blood pressure was evaluated at an oral dose of 1.0 mg/kg in (SHR) spontaneous hypertensive rats ChEMBL. 3783581
Max fall in blood pressure (functional) = 47 % The compound was tested for the maximum fall in systolic blood pressure 1-6 hr of 0.3 mg/kg oral dose administration in rats ChEMBL. 1659637

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

3 literature references were collected for this gene.

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