Detailed information for compound 300311

Basic information

Technical information
  • TDR Targets ID: 300311
  • Name: 2-(4-methylpiperazin-1-yl)cyclohepta-2,4,6-tr ien-1-one
  • MW: 204.268 | Formula: C12H16N2O
  • H donors: 0 H acceptors: 1 LogP: 1.74 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1cccccc1=O
  • InChi: 1S/C12H16N2O/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12(11)15/h2-6H,7-10H2,1H3
  • InChiKey: MJYYBMRWYCNFKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methyl-1-piperazinyl)-1-cyclohepta-2,4,6-trienone
  • 2-(4-methylpiperazino)cyclohepta-2,4,6-trien-1-one

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 carbonic anhydrase II (carbonate dehydratase II) 0.1038 0.8066 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1038 0.8066 1
Trichomonas vaginalis conserved hypothetical protein 0.1226 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.0007 0.0009
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1038 0.8066 1
Schistosoma mansoni carbonic anhydrase 0.0661 0.4166 0.5165
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0661 0.4166 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.094 0.7049 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1038 0.8066 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1038 0.8066 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.1038 0.8066 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0375 0.1214 0.1365
Brugia malayi hypothetical protein 0.0258 0.0007 0.0009
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1038 0.8066 1
Leishmania major carbonic anhydrase-like protein 0.1038 0.8066 1
Echinococcus multilocularis carbonic anhydrase II 0.1038 0.8066 1
Plasmodium falciparum carbonic anhydrase 0.0257 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1038 0.8066 1
Entamoeba histolytica carbonic anhydrase, putative 0.0661 0.4166 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0258 0.0007 0.0009
Echinococcus multilocularis survival motor neuron protein 1 0.0258 0.0007 0.0009
Toxoplasma gondii hypothetical protein 0.0257 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.1038 0.8066 1
Trichomonas vaginalis conserved hypothetical protein 0.1226 1 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1038 0.8066 0.5

Activities

Activity type Activity value Assay description Source Reference
Duration of action (functional) = 9 hr Duration of activity in rat ChEMBL. 6429333
Score (functional) = 278 Inhibition of the 6-OHDA-induced Hypokinesia in rat, at 50 mg/Kg sc, expressed as cumulative ambulation score ChEMBL. 6429333
Score (functional) = 551 Rotational behavior induced by the compound in rat with a unilateral 6-OHDA-induced lesion of the Nigro-striatal dopamine, at 25 mg/Kg sc; duration of activity=5 hr ChEMBL. 6429333
Score (functional) = 1814 Rotational behavior induced by the compound in rat with a unilateral 6-OHDA-induced lesion of the Nigro-striatal dopamine, at 50 mg/Kg sc, duration of activity=6 hr ChEMBL. 6429333
Score (functional) = 2842 Rotational behavior induced by the compound in rat with a unilateral 6-OHDA-induced lesion of the Nigro-striatal dopamine, at 75 mg/Kg sc; duration of activity=9 hr ChEMBL. 6429333

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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