Detailed information for compound 1250808

Basic information

Technical information
  • TDR Targets ID: 1250808
  • Name: [3-(morpholin-4-ylmethyl)-1H-indol-6-yl]-(4-p ropan-2-ylpiperazin-1-yl)methanone
  • MW: 370.489 | Formula: C21H30N4O2
  • H donors: 1 H acceptors: 1 LogP: 1.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2CN1CCOCC1)C
  • InChi: 1S/C21H30N4O2/c1-16(2)24-5-7-25(8-6-24)21(26)17-3-4-19-18(14-22-20(19)13-17)15-23-9-11-27-12-10-23/h3-4,13-14,16,22H,5-12,15H2,1-2H3
  • InChiKey: DVMOGWUYRLHLIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-isopropylpiperazin-1-yl)-[3-(morpholinomethyl)-1H-indol-6-yl]methanone
  • (4-isopropyl-1-piperazinyl)-[3-(morpholinomethyl)-1H-indol-6-yl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.1622 0.1622
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.1622 0.1622
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0128 0.6453 0.6453
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1622 0.1622
Schistosoma mansoni hypothetical protein 0.0076 0.3222 0.3222
Schistosoma mansoni aldehyde dehydrogenase 0.0128 0.6453 0.6453
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.3222 0.3222
Loa Loa (eye worm) hypothetical protein 0.0053 0.1815 1
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.1815 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.1815 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.3222 0.3222
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.3222 0.3222
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1622 0.1622
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0128 0.6453 0.5
Schistosoma mansoni hypothetical protein 0.0185 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1622 0.1622
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0128 0.6453 1
Schistosoma mansoni hypothetical protein 0.0185 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.1622 0.1622
Brugia malayi hypothetical protein 0.0076 0.3222 1
Brugia malayi hypothetical protein 0.0053 0.1815 0.4534
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.1815 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.1815 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0128 0.6453 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.1815 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0128 0.6453 1
Entamoeba histolytica hypothetical protein 0.0076 0.3222 0.5
Echinococcus multilocularis geminin 0.0185 1 1
Entamoeba histolytica hypothetical protein 0.0076 0.3222 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.1622 0.3781
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0128 0.6453 0.6453
Schistosoma mansoni aldehyde dehydrogenase 0.0128 0.6453 0.6453
Mycobacterium ulcerans aldehyde dehydrogenase 0.0128 0.6453 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.1815 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0128 0.6453 0.5
Entamoeba histolytica hypothetical protein 0.0076 0.3222 0.5
Entamoeba histolytica hypothetical protein 0.0076 0.3222 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.1622 0.1622

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of human ERG ChEMBL. 20843691
Kd (functional) = 9.6 Antagonist activity against human histamine H3 receptor ChEMBL. 20843691
Ki (binding) = 2.1 nM Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting ChEMBL. 20843691

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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