Detailed information for compound 1817344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.558 | Formula: C24H30O3S
  • H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1c(C)cc(cc1C)CCC(=O)c1sc(c2c1C[C@@H]1[C@H]2C1(C)C)C
  • InChi: 1S/C24H30O3S/c1-13-10-16(11-14(2)22(13)27-9-8-25)6-7-19(26)23-17-12-18-21(24(18,4)5)20(17)15(3)28-23/h10-11,18,21,25H,6-9,12H2,1-5H3/t18-,21-/m1/s1
  • InChiKey: WUTQUIJLYBEKGV-WIYYLYMNSA-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 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
Loa Loa (eye worm) PAN domain-containing protein 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Loa Loa (eye worm) PAN domain-containing protein 0.0061 0.0086 0.4344
Echinococcus multilocularis tyrosine protein kinase shark 0.1603 1 1
Loa Loa (eye worm) PAN domain-containing protein 0.0061 0.0086 0.4344
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Brugia malayi Animal haem peroxidase family protein 0.0078 0.0199 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0047 0 0.5
Schistosoma mansoni tyrosine kinase 0.1603 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Toxoplasma gondii PAN domain-containing protein 0.094 0.5741 1
Onchocerca volvulus 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Onchocerca volvulus Peroxidasin homolog 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) animal heme peroxidase 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Schistosoma mansoni peroxidasin 0.0078 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Onchocerca volvulus 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Brugia malayi Peroxidasin 0.0078 0.0199 1
Loa Loa (eye worm) animal heme peroxidase 0.0078 0.0199 1
Onchocerca volvulus 0.0078 0.0199 1
Loa Loa (eye worm) animal heme peroxidase 0.0078 0.0199 1
Onchocerca volvulus Chorion peroxidase homolog 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Onchocerca volvulus 0.0061 0.0086 0.4344
Onchocerca volvulus Peroxidase homolog 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) PAN domain-containing protein 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Echinococcus multilocularis peroxidasin 0.0078 0.0199 0.0199
Schistosoma mansoni peroxidasin 0.0078 0.0199 0.0199
Toxoplasma gondii PAN domain-containing protein 0.094 0.5741 1
Onchocerca volvulus Peroxidasin homolog 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Brugia malayi Blistered cuticle protein 3 0.0078 0.0199 1
Brugia malayi Animal haem peroxidase family protein 0.0078 0.0199 1
Onchocerca volvulus 0.0078 0.0199 1
Echinococcus granulosus peroxidasin 0.0078 0.0199 0.0199
Brugia malayi Animal haem peroxidase family protein 0.0078 0.0199 1
Brugia malayi hypothetical protein 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Brugia malayi Animal haem peroxidase family protein 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Brugia malayi Animal haem peroxidase family protein 0.0078 0.0199 1
Onchocerca volvulus 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0078 0.0199 1
Loa Loa (eye worm) PAN domain-containing protein 0.0061 0.0086 0.4344
Onchocerca volvulus Dual oxidase homolog 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Loa Loa (eye worm) hypothetical protein 0.0061 0.0086 0.4344
Loa Loa (eye worm) animal heme peroxidase 0.0078 0.0199 1
Schistosoma mansoni tyrosine kinase 0.1567 0.9764 0.9764
Onchocerca volvulus Peroxidase homolog 0.0078 0.0199 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0078 0.0199 1
Brugia malayi PAN domain containing protein 0.0061 0.0086 0.4344

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.6 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) = 879 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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