Detailed information for compound 2144931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.205 | Formula: C23H27N3O3
  • H donors: 2 H acceptors: 2 LogP: 3.67 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 0
  • SMILES: COc1cc(C)c(cc1C)CNC[C@H](c1ccccc1)NC(=O)c1noc(c1)C
  • InChi: InChI=1S/C23H27N3O3/c1-15-11-22(28-4)16(2)10-19(15)13-24-14-21(18-8-6-5-7-9-18)25-23(27)20-12-17(3)29-26-20/h5-12,21,24H,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1
  • InChiKey: JWARISOWNKYPRB-OAQYLSRUSA-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 lyase 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense sphingosine phosphate lyase-like protein, putative Get druggable targets OG5_128248 All targets in OG5_128248
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative Get druggable targets OG5_128248 All targets in OG5_128248
Leishmania braziliensis sphingosine phosphate lyase-like protein, putative Get druggable targets OG5_128248 All targets in OG5_128248
Candida albicans similar to dihydrosphingosine phosphate lyase Get druggable targets OG5_128248 All targets in OG5_128248
Schistosoma japonicum expressed protein Get druggable targets OG5_128248 All targets in OG5_128248
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128248 All targets in OG5_128248
Brugia malayi Pyridoxal-dependent decarboxylase conserved domain containing protein Get druggable targets OG5_128248 All targets in OG5_128248
Schistosoma mansoni sphingosine phosphate lyase Get druggable targets OG5_128248 All targets in OG5_128248
Trypanosoma brucei sphingosine 1-phosphate lyase, putative Get druggable targets OG5_128248 All targets in OG5_128248
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative Get druggable targets OG5_128248 All targets in OG5_128248
Leishmania mexicana sphingosine phosphate lyase-like protein, putative Get druggable targets OG5_128248 All targets in OG5_128248
Schistosoma japonicum expressed protein Get druggable targets OG5_128248 All targets in OG5_128248
Entamoeba histolytica s phingosine-1-phosphate lyase 1, putative Get druggable targets OG5_128248 All targets in OG5_128248
Leishmania major sphingosine 1-phosphate lyase Get druggable targets OG5_128248 All targets in OG5_128248
Trypanosoma congolense sphingosine phosphate lyase-like protein, putative Get druggable targets OG5_128248 All targets in OG5_128248
Schistosoma japonicum ko:K01634 sphinganine-1-phosphate aldolase [EC4.1.2.27], putative Get druggable targets OG5_128248 All targets in OG5_128248
Leishmania infantum sphingosine 1-phosphate lyase, putative;with=GeneDB:LmjF30.2350 Get druggable targets OG5_128248 All targets in OG5_128248
Echinococcus multilocularis sphingosine 1 phosphate lyase 1 Get druggable targets OG5_128248 All targets in OG5_128248
Echinococcus granulosus sphingosine 1 phosphate lyase 1 Get druggable targets OG5_128248 All targets in OG5_128248
Leishmania donovani sphingosine phosphate lyase-like protein, putative Get druggable targets OG5_128248 All targets in OG5_128248
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128248 All targets in OG5_128248
Candida albicans Dihydrosphingosine-1-phosphate lyase Get druggable targets OG5_128248 All targets in OG5_128248

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Pyridoxal-dependent decarboxylase conserved domain containing protein sphingosine-1-phosphate lyase 1 568 aa 524 aa 39.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.0122 0.5 0.5
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.0122 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.5 0.5
Echinococcus multilocularis sphingosine 1 phosphate lyase 1 0.0122 0.5 0.5
Schistosoma mansoni sphingosine phosphate lyase 0.0122 0.5 0.5
Trypanosoma brucei sphingosine 1-phosphate lyase, putative 0.0122 0.5 0.5
Entamoeba histolytica s phingosine-1-phosphate lyase 1, putative 0.0122 0.5 0.5
Echinococcus granulosus sphingosine 1 phosphate lyase 1 0.0122 0.5 0.5
Leishmania major sphingosine 1-phosphate lyase 0.0122 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 485 nM Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis ChEMBL. 27020302
IC50 (binding) = 1.3 uM Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis ChEMBL. 27020302

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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