Detailed information for compound 229540

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.615 | Formula: C26H30N2Si
  • H donors: 0 H acceptors: 0 LogP: 6.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)N1CCN(CC1)C1CC[Si](C1)(c1ccccc1)c1ccccc1
  • InChi: 1S/C26H30N2Si/c1-4-10-23(11-5-1)27-17-19-28(20-18-27)24-16-21-29(22-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,24H,16-22H2
  • InChiKey: DWWIACJQSFOAOL-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
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL No 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major folylpolyglutamate synthetase 0.0195 0.6137 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0195 0.6137 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0195 0.6137 1
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0195 0.6137 1
Onchocerca volvulus 0.0064 0.0875 0.0908
Loa Loa (eye worm) FolC protein 0.0195 0.6137 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0195 0.6137 1
Brugia malayi FolC bifunctional protein 0.0195 0.6137 1
Chlamydia trachomatis dihydrofolate reductase 0.0168 0.5052 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0168 0.5052 0.4577
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0195 0.6137 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0195 0.6137 1
Schistosoma mansoni folylpolyglutamate synthase 0.0195 0.6137 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0064 0.0875 0.1426
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0195 0.6137 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0195 0.6137 0.5766
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0195 0.6137 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0195 0.6137 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0195 0.6137 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0195 0.6137 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0195 0.6137 0.5766
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0291 1 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0291 1 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0195 0.6137 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0168 0.5052 0.8232
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0195 0.6137 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0195 0.6137 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0168 0.5052 0.4577

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 45 mg kg-1 In vivo inhibitory activity against mescaline-induced head twitches of mice after pretreatment for 15 hours upon peroral administration ChEMBL. No reference
ED50 (functional) = 45 mg kg-1 In vivo inhibitory activity against mescaline-induced head twitches of mice after pretreatment for 15 hours upon peroral administration ChEMBL. No reference
ED50 (functional) = 68 mg kg-1 In vivo inhibitory activity against mescaline-induced head twitches of mice after pretreatment for 1 hour upon subcutaneous administration ChEMBL. No reference
ED50 (functional) = 68 mg kg-1 In vivo inhibitory activity against mescaline-induced head twitches of mice after pretreatment for 1 hour upon subcutaneous administration ChEMBL. No reference
ED50 (functional) = 84 mg kg-1 In vivo inhibitory activity against mescaline-induced head twitches of rat after pretreatment for 1 hour upon peroral administration ChEMBL. No reference
IC50 (binding) = 1 nM In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]-ketanserin as radioligand ChEMBL. No reference
IC50 (binding) = 1 nM In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]-ketanserin as radioligand ChEMBL. No reference

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

No literature references available for this target.

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