Detailed information for compound 992123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.402 | Formula: C20H25Cl2N3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)NCCCN1CCN(CC1)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C20H25Cl2N3O3S/c1-28-17-4-6-18(7-5-17)29(26,27)23-9-2-10-24-11-13-25(14-12-24)16-3-8-19(21)20(22)15-16/h3-8,15,23H,2,9-14H2,1H3
  • InChiKey: NZGMILZJNCIQFE-UHFFFAOYSA-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 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074

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
Onchocerca volvulus 0.009 0.0342 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.009 0.0342 0.0137
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0069 0 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0684 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0684 1 1
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0684 1 1
Giardia lamblia Guanine phosphoribosyltransferase 0.009 0.0342 1
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0684 1 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.009 0.0342 0.0137
Leishmania major eukaryotic translation initiation factor-like protein 0.0684 1 1
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0684 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0457 0.6318 0.6188
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.009 0.0342 0.0137
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.009 0.0342 0.0137
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 0.0137
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.009 0.0342 0.0137
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0684 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 0.0137
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0684 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0457 0.6318 0.624
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.009 0.0342 0.0137
Leishmania major eukaryotic translation initiation factor-like 0.0684 1 1
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.009 0.0342 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0069 0 0.5
Brugia malayi Phosphoribosyl transferase domain containing protein 0.009 0.0342 0.0137
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0684 1 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0684 1 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 0.0137
Loa Loa (eye worm) translation initiation factor 4E 0.0684 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0457 0.6318 0.6188
Leishmania major xanthine phosphoribosyltransferase 0.009 0.0342 0.0137
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 0.0137
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0684 1 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 0.0137
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0684 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0684 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0684 1 1
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0684 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.009 0.0342 0.0137
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.009 0.0342 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 103 nM Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane ChEMBL. 18456500

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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