Detailed information for compound 1817349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.585 | Formula: C25H32O3S
  • H donors: 1 H acceptors: 2 LogP: 5.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCOc1c(C)cc(cc1C)CCC(=O)c1sc(c2c1C[C@@H]1[C@H]2C1(C)C)C
  • InChi: 1S/C25H32O3S/c1-14-11-17(12-15(2)23(14)28-10-6-9-26)7-8-20(27)24-18-13-19-22(25(19,4)5)21(18)16(3)29-24/h11-12,19,22,26H,6-10,13H2,1-5H3/t19-,22-/m1/s1
  • InChiKey: ZERTUXJRUFAAPZ-DENIHFKCSA-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 sphingosine-1-phosphate receptor 1 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 3 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0493 0.5 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0493 0.5 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0493 0.5 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0493 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0493 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0493 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0493 0.5 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0493 0.5 0.5
Giardia lamblia Methionine aminopeptidase 0.0493 0.5 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0493 0.5 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0493 0.5 0.5
Leishmania major methionine aminopeptidase 2, putative 0.0493 0.5 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0493 0.5 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0493 0.5 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0493 0.5 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0493 0.5 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.0493 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0493 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0493 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.7 nM Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis ChEMBL. 24266709
EC50 (functional) = 1800 nM Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis ChEMBL. 24266709

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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