Detailed information for compound 175167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.57 | Formula: C24H30N2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.26 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1
  • InChi: 1S/C24H30N2O5S/c1-30-21-9-11-23(12-10-21)32(28,29)25-20-13-15-26(17-20)14-2-16-31-22-7-5-19(6-8-22)24(27)18-3-4-18/h5-12,18,20,25H,2-4,13-17H2,1H3/t20-/m0/s1
  • InChiKey: WCZJQEWLLYRYTJ-FQEVSTJZSA-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 H2 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein histamine receptor H2 397 aa 333 aa 23.1 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0286 0.1296 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0286 0.1296 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0803 1 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0286 0.1296 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0286 0.1296 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0286 0.1296 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0803 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0286 0.1296 0.5
Leishmania major hypothetical protein, conserved 0.0286 0.1296 0.5
Onchocerca volvulus 0.0803 1 1
Schistosoma mansoni TRABID protein (C64 family) 0.0286 0.1296 0.1296
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0286 0.1296 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0286 0.1296 0.5
Schistosoma mansoni RNA binding protein 0.0286 0.1296 0.1296
Schistosoma mansoni hypothetical protein 0.0286 0.1296 0.1296
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0803 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0286 0.1296 0.5
Leishmania major hypothetical protein, conserved 0.0286 0.1296 0.5
Schistosoma mansoni zinc finger protein 0.0286 0.1296 0.1296
Echinococcus multilocularis SWI:SNF matrix associated 0.0803 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0803 1 0.5
Schistosoma mansoni hypothetical protein 0.0803 1 1
Schistosoma mansoni hypothetical protein 0.0803 1 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0803 1 1
Plasmodium vivax hypothetical protein, conserved 0.0803 1 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0286 0.1296 0.5
Schistosoma mansoni fusion 0.0286 0.1296 0.1296
Loa Loa (eye worm) brahma associated protein 0.0803 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0803 1 1
Leishmania major hypothetical protein, conserved 0.0286 0.1296 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0803 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0286 0.1296 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0286 0.1296 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0803 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0803 1 1
Leishmania major hypothetical protein, conserved 0.0286 0.1296 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0286 0.1296 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0803 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0803 1 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0803 1 1
Chlamydia trachomatis SWIB complex protein 0.0803 1 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0286 0.1296 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0803 1 0.5
Schistosoma mansoni brg-1 associated factor 0.0803 1 1
Schistosoma mansoni hypothetical protein 0.0803 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0803 1 1
Brugia malayi brahma associated protein 60 kDa 0.0803 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0286 0.1296 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.9 nM Binding affinity against rat histamine H3 receptor ChEMBL. 12372500
Ki (binding) = 2.9 nM Binding affinity against rat histamine H3 receptor ChEMBL. 12372500
Ki (binding) = 1000 nM Binding affinity to the human Histamine H2 receptor ChEMBL. 12372500
Ki (binding) = 1000 nM Binding affinity to the human Histamine H2 receptor ChEMBL. 12372500
Ki (binding) = 4400 nM Binding affinity to the human Histamine H1 receptor ChEMBL. 12372500
Ki (binding) = 4400 nM Binding affinity to the human Histamine H1 receptor ChEMBL. 12372500

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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