Detailed information for compound 103330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.617 | Formula: C30H35N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](Cc1cccc2c1cccc2)N)N1CCN(CC1)CCCOc1ccc(cc1)C(=O)C1CC1
  • InChi: 1S/C30H35N3O3/c31-28(21-25-7-3-6-22-5-1-2-8-27(22)25)30(35)33-18-16-32(17-19-33)15-4-20-36-26-13-11-24(12-14-26)29(34)23-9-10-23/h1-3,5-8,11-14,23,28H,4,9-10,15-21,31H2/t28-/m1/s1
  • InChiKey: BWVYMOZIPOAYMY-MUUNZHRXSA-N  

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 H1 Starlite/ChEMBL References
Rattus norvegicus Histamine H3 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus transcription factor Dp 1 0.0041 0.2975 0.3044
Trypanosoma brucei DNA polymerase IV, putative 0.0064 0.6093 0.8678
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.1803 0.1544
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0028 0.1262 0.0644
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.2814 0.3226
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.6888 0.6439
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.2814 0.3226
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.6888 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Echinococcus multilocularis dna polymerase eta 0.0036 0.235 0.1934
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.6888 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.1803 0.1544
Entamoeba histolytica deoxycytidyl transferase, putative 0.0036 0.235 0.1934
Echinococcus granulosus dna polymerase kappa 0.0064 0.6093 0.8587
Echinococcus multilocularis dna polymerase kappa 0.0064 0.6093 0.8587
Leishmania major DNA polymerase kappa, putative 0.0043 0.3278 0.3585
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.1803 0.1544
Trypanosoma brucei unspecified product 0.0057 0.5164 0.7134
Giardia lamblia DINP protein human, muc B family 0.0043 0.3278 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0036 0.235 0.1245
Mycobacterium ulcerans DNA polymerase IV 0.0064 0.6093 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0036 0.235 0.1245
Schistosoma mansoni DNA polymerase eta 0.0036 0.235 0.1584
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0043 0.3278 1
Loa Loa (eye worm) hypothetical protein 0.0094 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.6888 0.6439
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.007 0.6888 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.6093 0.8587
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Trypanosoma brucei DNA polymerase eta, putative 0.0036 0.235 0.2454
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0036 0.235 0.1934
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.6888 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.235 0.1245
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.235 0.1934
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.6093 0.8587
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0036 0.235 0.1584
Loa Loa (eye worm) hypothetical protein 0.0094 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0064 0.6093 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2814 0.1777
Plasmodium falciparum flap endonuclease 1 0.0028 0.1262 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Mycobacterium ulcerans DNA polymerase IV 0.0064 0.6093 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0064 0.6093 0.8678
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Trypanosoma brucei DNA polymerase IV, putative 0.0057 0.5164 0.7134
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.6888 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0064 0.6093 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.2975 0.3044
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.6888 1
Brugia malayi polk-prov protein 0.004 0.2814 0.1777
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.6093 0.8678
Brugia malayi ImpB/MucB/SamB family protein 0.0036 0.235 0.1245
Echinococcus granulosus dna polymerase eta 0.0036 0.235 0.1934
Leishmania major DNA polymerase eta, putative 0.0036 0.235 0.1934
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.6888 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.6093 0.8587
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.6093 0.8587
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0043 0.3278 0.3585
Plasmodium vivax flap endonuclease 1, putative 0.0028 0.1262 0.5
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0.1262 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.6888 0.6577
Schistosoma mansoni eyes absent homolog 0.0094 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.3278 0.3998
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0036 0.235 0.1934
Schistosoma mansoni terminal deoxycytidyl transferase 0.0036 0.235 0.1584

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.67 Binding affinity towards Histamine H3 receptor of rat cortical membranes. ChEMBL. 12113836
Ki (binding) = -5.7 Binding affinity towards Histamine H1 receptor of human membranes. ChEMBL. 12113836
Ki (binding) = -4.68 Binding affinity towards Histamine H2 receptor from human membranes ChEMBL. 12113836
Log Ki (binding) = 4.68 Binding affinity towards Histamine H2 receptor from human membranes ChEMBL. 12113836
Log Ki (binding) = 5.7 Binding affinity towards Histamine H1 receptor of human membranes. ChEMBL. 12113836
Log Ki (binding) = 6.67 Binding affinity towards Histamine H3 receptor of rat cortical membranes. ChEMBL. 12113836

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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