Detailed information for compound 1168423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.666 | Formula: C29H39N7O
  • H donors: 0 H acceptors: 3 LogP: 3.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O1CCN(CC1)Cc1ccc(cc1)C(c1nnnn1Cc1ccccc1)N1CCCN(CC1)C1CCC1
  • InChi: 1S/C29H39N7O/c1-2-6-24(7-3-1)23-36-29(30-31-32-36)28(35-15-5-14-34(16-17-35)27-8-4-9-27)26-12-10-25(11-13-26)22-33-18-20-37-21-19-33/h1-3,6-7,10-13,27-28H,4-5,8-9,14-23H2
  • InChiKey: VRLKJTABRYUEQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 dna polymerase eta 0.0019 0.3348 0.0183
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 1
Toxoplasma gondii exonuclease III APE 0.0018 0.3224 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.3348 0.0183
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.3348 0.3348
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.3224 0.963
Schistosoma mansoni ap endonuclease 0.0018 0.3224 0.3224
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.3224 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3348 0.3348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.3224 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1841 0.55
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3348 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.3348 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.3348 1
Leishmania major DNA polymerase kappa, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3348 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.3224 0.963
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Trypanosoma brucei unspecified product 0.0013 0.1841 0.55
Schistosoma mansoni DNA polymerase eta 0.0019 0.3348 0.3348
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.3224 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.3224 0.963
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.3224 0.963
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.3224 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.3224 0.3224
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3348 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.3224 0.3224
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Leishmania major DNA polymerase eta, putative 0.0019 0.3348 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.3348 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.3348 0.0183
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1841 0.55
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3348 0.3348
Giardia lamblia DINP protein human, muc B family 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.3348 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.3348 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.3348 0.3348
Trypanosoma brucei unspecified product 0.0019 0.3348 1
Echinococcus granulosus dna polymerase eta 0.0019 0.3348 0.0183
Echinococcus multilocularis dna polymerase kappa 0.0019 0.3348 0.0183
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.3224 0.963
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Trypanosoma brucei unspecified product 0.0013 0.1841 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1841 0.55
Schistosoma mansoni ap endonuclease 0.0018 0.3224 0.3224
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.3348 0.3348
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.3348 0.3348
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.3224 0.963
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.3348 0.0183
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3348 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.6 nM Antagonist activity at human histamine H3 receptor ChEMBL. 20667729

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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