Detailed information for compound 171068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.554 | Formula: C24H27N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1
  • InChi: 1S/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/t21-/m0/s1
  • InChiKey: ICDXLEXUWOLRPG-NRFANRHFSA-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 H2 Starlite/ChEMBL References
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens histamine receptor H1 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
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Brugia malayi hypothetical protein histamine receptor H2 397 aa 333 aa 23.1 %
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
Mycobacterium ulcerans thymidylate synthase 0.1874 0.8772 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0346 0.0721 0.0542
Brugia malayi hypothetical protein 0.0891 0.3597 0.3155
Echinococcus granulosus thymidylate synthase 0.1874 0.8772 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1874 0.8772 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2107 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0439 0.1211 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0891 0.3597 1
Brugia malayi thymidylate synthase 0.1874 0.8772 1
Entamoeba histolytica thymidine kinase, putative 0.0245 0.0189 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1874 0.8772 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0346 0.0721 0.0542
Loa Loa (eye worm) thymidylate synthase 0.1874 0.8772 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2107 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0891 0.3597 0.3473
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2107 1 1
Schistosoma mansoni dihydrofolate reductase 0.0439 0.1211 0.1381
Echinococcus multilocularis thymidylate synthase 0.1874 0.8772 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2107 1 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0891 0.3597 0.3155
Giardia lamblia Thymidine kinase 0.0245 0.0189 0.5
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0346 0.0721 0.0542
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2107 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1874 0.8772 1
Onchocerca volvulus 0.1874 0.8772 0.5
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0346 0.0721 0.0542

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.8 nM Binding affinity against rat histamine H3 receptor ChEMBL. 12372500
Ki (binding) = 2.8 nM Binding affinity against rat histamine H3 receptor ChEMBL. 12372500
Ki (binding) = 900 nM Binding affinity to the human Histamine H2 receptor ChEMBL. 12372500
Ki (binding) = 900 nM Binding affinity to the human Histamine H2 receptor ChEMBL. 12372500
Ki (binding) = 8900 nM Binding affinity to the human Histamine H1 receptor ChEMBL. 12372500
Ki (binding) = 8900 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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