Detailed information for compound 1721339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.062 | Formula: C27H30ClN3O5S
  • H donors: 4 H acceptors: 5 LogP: 2.2 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCC[C@@H](C(=O)O)NC(=O)c1c(C)cc(cc1C)c1cccc(c1)NS(=O)(=O)c1cc(C)c(cc1C)Cl
  • InChi: 1S/C27H30ClN3O5S/c1-15-13-24(16(2)12-22(15)28)37(35,36)31-21-7-5-6-19(14-21)20-10-17(3)25(18(4)11-20)26(32)30-23(8-9-29)27(33)34/h5-7,10-14,23,31H,8-9,29H2,1-4H3,(H,30,32)(H,33,34)/t23-/m0/s1
  • InChiKey: GYNSPNKJOUPRON-QHCPKHFHSA-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

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
Schistosoma mansoni protein kinase 0.0411 0.0153 0.0153
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0922 1 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0922 1 1
Trypanosoma cruzi p21-activated kinase 3, putative 0.0518 0.2217 0.5
Trichomonas vaginalis STE family protein kinase 0.0922 1 1
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0518 0.2217 0.2217
Entamoeba histolytica p21-activated kinase 0.0922 1 1
Entamoeba histolytica protein kinase, putative 0.0411 0.0153 0.0153
Schistosoma mansoni protein kinase 0.0922 1 1
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0518 0.2217 0.2252
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0518 0.2217 0.2096
Schistosoma mansoni serine/threonine protein kinase 0.0518 0.2217 0.2217
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0922 1 1
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0518 0.2217 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0922 1 1
Giardia lamblia Kinase, STE STE20 0.0922 1 0.5
Entamoeba histolytica protein kinase, putative 0.0922 1 1
Trichomonas vaginalis STE family protein kinase 0.0922 1 1
Trichomonas vaginalis STE family protein kinase 0.0922 1 1
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0518 0.2217 0.2252
Trichomonas vaginalis conserved hypothetical protein 0.0914 0.9847 0.9844
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0779 0.7236 0.7349
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0922 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0518 0.2217 0.2217
Loa Loa (eye worm) hypothetical protein 0.0914 0.9847 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.0779 0.7236 0.7236
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.051 0.2064 0.2064
Trichomonas vaginalis STE family protein kinase 0.0922 1 1
Entamoeba histolytica protein kinase, putative 0.0411 0.0153 0.0153
Entamoeba histolytica protein kinase, putative 0.0411 0.0153 0.0153
Schistosoma mansoni protein kinase 0.0922 1 1
Echinococcus multilocularis PAK box P21 Rho binding 0.0411 0.0153 0.0153
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0922 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.1 nM Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay ChEMBL. 23067318

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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