Detailed information for compound 330478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.464 | Formula: C23H26N2O4
  • H donors: 2 H acceptors: 4 LogP: 1.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CN1CCC[C@@H]1Cn1cc(c2c1cccc2)Cc1ccccc1
  • InChi: 1S/C21H24N2.C2H2O4/c1-22-13-7-10-19(22)16-23-15-18(14-17-8-3-2-4-9-17)20-11-5-6-12-21(20)23;3-1(4)2(5)6/h2-6,8-9,11-12,15,19H,7,10,13-14,16H2,1H3;(H,3,4)(H,5,6)/t19-;/m1./s1
  • InChiKey: STIGRNOVZGJGCF-FSRHSHDFSA-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 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
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
Plasmodium falciparum DNA topoisomerase 2 0.0208 0.0282 0.0578
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0439 0.1137 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0341 0.0772 1
Schistosoma mansoni ATP-binding cassette transporter 0.0213 0.0298 0.002
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0546 0.1531 0.205
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0322 0.0703 0.0433
Trypanosoma cruzi DNA topoisomerase II, putative 0.0174 0.0154 0.0527
Chlamydia trachomatis DNA gyrase subunit A 0.0921 0.2924 1
Loa Loa (eye worm) glutamate receptor 2 0.0213 0.0298 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0208 0.0282 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0213 0.0298 0.0017
Toxoplasma gondii DNA topoisomerase 2, putative 0.0208 0.0282 0.0578
Trypanosoma cruzi DNA topoisomerase II, putative 0.0174 0.0154 0.0527
Leishmania major DNA topoisomerase ii 0.0174 0.0154 0.0527
Giardia lamblia DNA topoisomerase II 0.0193 0.0226 0.5
Echinococcus granulosus glutamate receptor 2 0.0322 0.0703 0.0433
Schistosoma mansoni glutamate receptor NMDA 0.0213 0.0298 0.002
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0322 0.0703 0.0433
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0921 0.2924 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0245 0.0418 0.1063
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0213 0.0298 0.0017
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0546 0.1531 0.205
Schistosoma mansoni glutamate receptor kainate 0.0213 0.0298 0.002
Mycobacterium ulcerans DNA gyrase subunit A 0.0921 0.2924 1
Plasmodium falciparum DNA gyrase subunit B 0.0449 0.1172 0.3753
Chlamydia trachomatis glutamine binding protein 0.0546 0.1531 0.3789
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0921 0.2924 1
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0213 0.0298 0.0017
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0341 0.0772 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0208 0.0282 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0921 0.2924 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0208 0.0282 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0213 0.0298 0.002
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0322 0.0703 0.0433
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0322 0.0703 0.0433
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0322 0.0703 0.0433
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0921 0.2924 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0208 0.0282 0.5
Schistosoma mansoni glutamate receptor kainate 0.0213 0.0298 0.002
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0213 0.0298 0.0017
Echinococcus multilocularis NMDA receptor 0.0213 0.0298 0.0017
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0322 0.0703 0.0433
Echinococcus granulosus glutamate receptor subunit protein glur 0.0213 0.0298 0.0017
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0546 0.1531 0.205
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0322 0.0703 0.0433
Plasmodium falciparum DNA gyrase subunit A 0.0921 0.2924 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 0.3225 0.3029
Plasmodium vivax DNA gyrase subunit B, putative 0.0449 0.1172 0.3753
Schistosoma mansoni glutamate receptor NMDA 0.2395 0.8383 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0213 0.0298 0.0017
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0174 0.0154 0.0527
Echinococcus multilocularis nmda type glutamate receptor 0.2831 1 1
Echinococcus multilocularis glutamate receptor NMDA 0.2073 0.719 0.7108
Echinococcus multilocularis nmda type glutamate receptor 0.2182 0.7594 0.7524
Echinococcus granulosus nmda type glutamate receptor 0.2182 0.7594 0.7524
Echinococcus granulosus tm gpcr rhodopsin 0.1003 0.3225 0.3029
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0546 0.1531 0.3789
Plasmodium vivax DNA gyrase subunit A, putative 0.0921 0.2924 1
Chlamydia trachomatis DNA gyrase subunit B 0.0449 0.1172 0.2187
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0213 0.0298 0.0017
Echinococcus multilocularis glutamate receptor 2 0.0322 0.0703 0.0433
Schistosoma mansoni glutamate receptor AMPA 0.0213 0.0298 0.002
Echinococcus granulosus glutamate NMDA receptor subunit 0.0213 0.0298 0.0017
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0758 0.232 0.2097
Echinococcus multilocularis glutamate receptor 2 0.0213 0.0298 0.0017
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0208 0.0282 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0213 0.0298 0.0017
Brugia malayi Glutamate receptor 2 precursor 0.0213 0.0298 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0546 0.1531 0.205
Brugia malayi Glutamate receptor 1 precursor 0.0213 0.0298 1
Plasmodium vivax DNA topoisomerase II, putative 0.0208 0.0282 0.0578
Loa Loa (eye worm) glutamate receptor 1 0.0213 0.0298 1
Leishmania major mitochondrial DNA topoisomerase II 0.0341 0.0772 1
Schistosoma mansoni glutamate receptor kainate 0.0213 0.0298 0.002
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0322 0.0703 0.0433
Echinococcus granulosus glutamate receptor NMDA 0.2073 0.719 0.7108
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0174 0.0154 0.0527
Schistosoma mansoni hypothetical protein 0.0213 0.0298 0.002
Trypanosoma brucei DNA topoisomerase ii 0.0341 0.0772 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.9 nM Binding affinity against h5-HT6 receptor transiently expressed in HEK-293 cells ChEMBL. 15990303
Ki (binding) = 9.9 nM Binding affinity against h5-HT6 receptor transiently expressed in HEK-293 cells ChEMBL. 15990303

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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