Detailed information for compound 222386

Basic information

Technical information
  • TDR Targets ID: 222386
  • Name: (5,7-dimethyl-1H-indol-2-yl)-(4-methylpiperaz in-1-yl)methanone
  • MW: 271.357 | Formula: C16H21N3O
  • H donors: 1 H acceptors: 1 LogP: 2.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)c1cc2c([nH]1)c(C)cc(c2)C
  • InChi: 1S/C16H21N3O/c1-11-8-12(2)15-13(9-11)10-14(17-15)16(20)19-6-4-18(3)5-7-19/h8-10,17H,4-7H2,1-3H3
  • InChiKey: PPSYUMKLHBHSLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5,7-dimethyl-1H-indol-2-yl)-(4-methyl-1-piperazinyl)methanone
  • (5,7-dimethyl-1H-indol-2-yl)-(4-methylpiperazino)methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H4 Starlite/ChEMBL References

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
Loa Loa (eye worm) calcium channel 0.0652 0.0922 0.0922
Loa Loa (eye worm) hypothetical protein 0.6 1 1
Onchocerca volvulus 0.6 1 0.5
Echinococcus multilocularis translocator protein 0.6 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0109 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0109 0 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0652 0.0922 0.0922
Brugia malayi hypothetical protein 0.2423 0.3927 0.3311
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.6 1 1
Echinococcus granulosus voltage dependent calcium channel 0.0652 0.0922 0.0922
Onchocerca volvulus 0.6 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0652 0.0922 0.0922
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0652 0.0922 0.0922
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0109 0 0.5
Echinococcus granulosus translocator protein 0.6 1 1
Onchocerca volvulus 0.6 1 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0652 0.0922 0.0922
Loa Loa (eye worm) hypothetical protein 0.6 1 1
Loa Loa (eye worm) hypothetical protein 0.6 1 1
Mycobacterium ulcerans tryptophan-rich sensory protein 0.6 1 0.5
Loa Loa (eye worm) hypothetical protein 0.6 1 1
Onchocerca volvulus 0.6 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.5 Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity ChEMBL. 16366610
Ki (binding) = 1.509 Antagonist activity at Homo sapiens (human) histamine H4 receptor ChEMBL. No reference
Ki (binding) = 31 nM Displacement of [3H]- histamine from the recombinant human histamine H4 receptor ChEMBL. 12954048
Ki (binding) = 31 nM Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells ChEMBL. 16366610
Ki (binding) = 31 nM Displacement of [3H]- histamine from the recombinant human histamine H4 receptor ChEMBL. 12954048
Ki (binding) = 31 nM Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells ChEMBL. 16366610
Ki (binding) = 31 nM Antagonist activity at Homo sapiens (human) histamine H4 receptor ChEMBL. No reference
pA2 (functional) = 7.5 Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity ChEMBL. 16366610

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

2 literature references were collected for this gene.

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