Detailed information for compound 159899

Basic information

Technical information
  • TDR Targets ID: 159899
  • Name: 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiper azin-1-yl)butane-1,4-dione
  • MW: 376.49 | Formula: C21H32N2O4
  • H donors: 0 H acceptors: 2 LogP: 2.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(N1CCN(CC1)C(=O)CCC(=O)c1ccc(c(c1)OC)OC)CC
  • InChi: 1S/C21H32N2O4/c1-5-17(6-2)22-11-13-23(14-12-22)21(25)10-8-18(24)16-7-9-19(26-3)20(15-16)27-4/h7,9,15,17H,5-6,8,10-14H2,1-4H3
  • InChiKey: QZEPCMOLJKXOMT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3,4-dimethoxyphenyl)-4-[4-(1-ethylpropyl)piperazin-1-yl]butane-1,4-dione
  • 1-(3,4-dimethoxyphenyl)-4-[4-(1-ethylpropyl)-1-piperazinyl]butane-1,4-dione
  • 1-(3,4-dimethoxyphenyl)-4-[4-(1-ethylpropyl)piperazino]butane-1,4-dione

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
Loa Loa (eye worm) hypothetical protein 0.0376 0.0376 0.0376
Echinococcus granulosus Diacylglycerol kinase theta 0.0376 0.0376 0.0375
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0376 0.0376 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0376 0.0376 0.0376
Echinococcus granulosus intermediate filament protein 0.003 0.0017 0.0016
Echinococcus multilocularis lamin 0.003 0.0017 0.0016
Trichomonas vaginalis sphingosine kinase, putative 0.0376 0.0376 0.5
Echinococcus granulosus lamin 0.003 0.0017 0.0016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0091 0.0074
Echinococcus multilocularis lamin dm0 0.003 0.0017 0.0016
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0376 0.0376 0.5
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0376 0.0376 0.0375
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0376 0.0376 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0001 0.0001
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0937 0.0959 0.0958
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0017 0.0017
Plasmodium falciparum diacylglycerol kinase, putative 0.0376 0.0376 0.5
Brugia malayi Diacylglycerol kinase protein 2 0.0376 0.0376 1
Echinococcus multilocularis musashi 0.003 0.0017 0.0016
Brugia malayi Ceramide kinase 0.0376 0.0376 1
Brugia malayi diacylglycerol kinase 0.0376 0.0376 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.0091 0.009
Trypanosoma cruzi diacylglycerol kinase, putative 0.0376 0.0376 0.5
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0376 0.0376 0.5
Onchocerca volvulus Ceramide kinase 1 homolog 0.0376 0.0376 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.0091 0.009
Entamoeba histolytica hypothetical protein, conserved 0.9645 1 1
Plasmodium vivax diacylglycerol kinase, putative 0.0376 0.0376 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0376 0.0376 0.5
Leishmania major diacylglycerol kinase-like protein 0.0376 0.0376 0.5
Trypanosoma brucei Sphingosine kinase 0.0376 0.0376 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.0376 0.0376 0.5
Loa Loa (eye worm) hypothetical protein 0.9645 1 1
Echinococcus granulosus geminin 0.0179 0.0171 0.0171
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0376 0.0376 0.036
Loa Loa (eye worm) hypothetical protein 0.0029 0.0016 0.0016
Leishmania major diacylglycerol kinase, putative 0.0376 0.0376 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.0376 0.0376 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0002 0.0002
Trypanosoma brucei hypothetical protein, conserved 0.0376 0.0376 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0101 0.0091 0.0091
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0376 0.0376 0.5
Leishmania major hypothetical protein, conserved 0.0376 0.0376 0.5
Echinococcus granulosus ceramide kinase 0.0376 0.0376 0.0375
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0091 0.0074
Echinococcus multilocularis ceramide kinase 0.0376 0.0376 0.0375
Echinococcus multilocularis sphingosine kinase 1 0.9645 1 1
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0376 0.0376 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0017 0.0386
Loa Loa (eye worm) hypothetical protein 0.0376 0.0376 0.0376
Plasmodium falciparum diacylglycerol kinase, putative 0.0376 0.0376 0.5
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0376 0.0376 0.0375
Plasmodium vivax diacylglycerol kinase, putative 0.0376 0.0376 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0376 0.0376 0.5
Schistosoma mansoni hypothetical protein 0.0179 0.0171 0.0155
Onchocerca volvulus 0.0376 0.0376 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0376 0.0376 0.5
Trypanosoma cruzi Sphingosine kinase 0.0376 0.0376 0.5
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0376 0.0376 0.036
Loa Loa (eye worm) diacylglycerol kinase 2 0.0376 0.0376 0.0376
Schistosoma mansoni diacylglycerol kinase theta 0.0376 0.0376 0.036
Brugia malayi Eye-specific diacylglycerol kinase 0.0376 0.0376 1
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0376 0.0376 0.5
Schistosoma mansoni diacylglycerol kinase theta 0.0376 0.0376 0.036
Mycobacterium ulcerans hypothetical protein 0.9645 1 1
Mycobacterium tuberculosis Conserved protein 0.9645 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0091 0.0074
Leishmania major hypothetical protein, conserved 0.0376 0.0376 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.0091 0.009
Echinococcus granulosus Diacylglycerol kinase zeta 0.0376 0.0376 0.0375
Trichomonas vaginalis bmru protein, putative 0.0376 0.0376 0.5
Echinococcus multilocularis Diacylglycerol kinase theta 0.0376 0.0376 0.0375
Trypanosoma cruzi hypothetical protein, conserved 0.0376 0.0376 0.5
Schistosoma mansoni hypothetical protein 0.0179 0.0171 0.0155
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0376 0.0376 0.0375
Leishmania major sphingosine kinase A, B, putative 0.0376 0.0376 0.5
Brugia malayi intermediate filament protein 0.003 0.0017 0.0386
Brugia malayi diacylglycerol kinase 0.0376 0.0376 1
Schistosoma mansoni sphingoid long chain base kinase 0.9645 1 1
Trichomonas vaginalis bmru protein, putative 0.0376 0.0376 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0376 0.0376 0.5
Trypanosoma cruzi Sphingosine kinase 0.0376 0.0376 0.5
Echinococcus granulosus lamin dm0 0.003 0.0017 0.0016
Loa Loa (eye worm) hypothetical protein 0.003 0.0017 0.0017
Trichomonas vaginalis diacylglycerol kinase, putative 0.0376 0.0376 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.0376 0.0376 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.0091 0.009
Brugia malayi hypothetical protein 0.0376 0.0376 1
Schistosoma mansoni hypothetical protein 0.0376 0.0376 0.036
Loa Loa (eye worm) intermediate filament protein 0.003 0.0017 0.0017
Schistosoma mansoni sphingosine kinase A B 0.9645 1 1
Loa Loa (eye worm) ceramide kinase 0.0376 0.0376 0.0376
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0376 0.0376 0.5
Echinococcus multilocularis geminin 0.0179 0.0171 0.0171
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0101 0.0091 0.2368
Loa Loa (eye worm) hypothetical protein 0.0376 0.0376 0.0376

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 0.38 nM Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma[S]-assay ChEMBL. 15139761
Ki (functional) = 0.38 nM Antagonist potency against human H3 receptor in GTPgamma[S]-Assay ChEMBL. 15634025
Ki (functional) = 0.38 nM Antagonist potency against human H3 receptor in GTPgamma[S]-Assay ChEMBL. 15634025

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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