Detailed information for compound 1817284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 848.962 | Formula: C45H48N6O9S
  • H donors: 5 H acceptors: 6 LogP: 1.97 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=C(Nc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O)NCCOCCOCCOc1cccc2c1n(C)nc2C(=O)N[C@@H]1C[C@@H]2CCC[C@H](C1)N2C
  • InChi: 1S/C45H48N6O9S/c1-50-28-5-3-6-29(50)22-27(21-28)47-43(54)41-35-7-4-8-37(42(35)51(2)49-41)59-20-19-58-18-17-57-16-15-46-45(61)48-26-9-12-32(36(23-26)44(55)56)40-33-13-10-30(52)24-38(33)60-39-25-31(53)11-14-34(39)40/h4,7-14,23-25,27-29,52H,3,5-6,15-22H2,1-2H3,(H,47,54)(H,55,56)(H2,46,48,61)/t27-,28+,29-
  • InChiKey: KMQUSSWWYBEKHN-PKQPGRETSA-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 3A, ionotropic Starlite/ChEMBL 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
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Fxna peptidase homolog 0.0463 0.1547 0.1547
Leishmania major glutaminyl cyclase, putative 0.0463 0.1547 0.5
Brugia malayi leucyl aminopeptidase 0.0463 0.1547 0.1547
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0463 0.1547 0.1547
Trypanosoma brucei glutaminyl cyclase, putative 0.0463 0.1547 0.5
Loa Loa (eye worm) hypothetical protein 0.0463 0.1547 0.1547
Toxoplasma gondii peptidase, M28 family protein 0.0463 0.1547 0.5
Toxoplasma gondii hypothetical protein 0.0463 0.1547 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0463 0.1547 0.1547
Brugia malayi FXNA 0.0463 0.1547 0.1547
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0463 0.1547 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0463 0.1547 0.1547
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0463 0.1547 0.1547
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.1547 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0463 0.1547 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0463 0.1547 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0463 0.1547 0.1547
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0463 0.1547 0.1547
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0463 0.1547 0.1547
Schistosoma mansoni Fxna peptidase (M28 family) 0.0463 0.1547 0.1547
Loa Loa (eye worm) hypothetical protein 0.2907 1 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.2907 1 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0463 0.1547 0.1547
Mycobacterium tuberculosis Conserved protein 0.0463 0.1547 0.5
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0463 0.1547 0.1547
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.1547 0.5
Leishmania major hypothetical protein, conserved 0.0463 0.1547 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.1547 0.5
Brugia malayi nicalin 0.0463 0.1547 0.1547
Schistosoma mansoni nicalin (M28 family) 0.0463 0.1547 0.1547
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.2907 1 1
Loa Loa (eye worm) hypothetical protein 0.0463 0.1547 0.1547
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.2907 1 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.2907 1 1
Loa Loa (eye worm) hypothetical protein 0.0463 0.1547 0.1547
Mycobacterium ulcerans hypothetical protein 0.0463 0.1547 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0463 0.1547 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0463 0.1547 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0463 0.1547 0.1547
Onchocerca volvulus 0.0463 0.1547 0.1547
Loa Loa (eye worm) hypothetical protein 0.0463 0.1547 0.1547

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 208 nM Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting ChEMBL. 22189135

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.