Detailed information for compound 1597481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.524 | Formula: C25H22FN3O2S
  • H donors: 2 H acceptors: 4 LogP: 2.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCNCc1ccc(c(c1)F)c1nc2c(s1)nc(cc2)C1(CC1)c1ccccc1
  • InChi: 1S/C25H22FN3O2S/c26-19-14-16(15-27-13-10-22(30)31)6-7-18(19)23-28-20-8-9-21(29-24(20)32-23)25(11-12-25)17-4-2-1-3-5-17/h1-9,14,27H,10-13,15H2,(H,30,31)
  • InChiKey: ZLHUFFCLRCQOCD-UHFFFAOYSA-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

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
Echinococcus granulosus protein kinase C gamma type 0.2606 0.8729 0.8729
Trypanosoma brucei rac serine-threonine kinase, putative 0.0453 0.0171 0.5
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Echinococcus granulosus protein kinase c iota type 0.0772 0.1442 0.1442
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0453 0.0171 0.0216
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0453 0.0171 0.0216
Brugia malayi protein kinase C II. 0.0839 0.1707 0.1903
Echinococcus granulosus serine:threonine protein kinase N2 0.0453 0.0171 0.0171
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Loa Loa (eye worm) hypothetical protein 0.2087 0.6667 0.8399
Echinococcus multilocularis serine:threonine protein kinase 38 0.0453 0.0171 0.0171
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0453 0.0171 0.0216
Loa Loa (eye worm) hypothetical protein 0.0453 0.0171 0.0216
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Echinococcus multilocularis protein kinase c epsilon type 0.0839 0.1707 0.1707
Entamoeba histolytica protein kinase, putative 0.0453 0.0171 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2926 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0453 0.0171 0.0171
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0453 0.0171 0.0171
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0453 0.0171 0.0171
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0453 0.0171 0.0216
Loa Loa (eye worm) hypothetical protein 0.2407 0.7938 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0453 0.0171 0.0171
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0453 0.0171 0.0171
Loa Loa (eye worm) AGC/PKN protein kinase 0.0453 0.0171 0.0216
Schistosoma mansoni serine/threonine protein kinase 0.0839 0.1707 0.1562
Brugia malayi Protein kinase c protein 2 0.2483 0.8241 1
Schistosoma mansoni atypical protein kinase C 0.0772 0.1442 0.1293
Echinococcus multilocularis serine threonine protein kinase 0.2606 0.8729 0.8729
Schistosoma mansoni serine/threonine protein kinase 0.2926 1 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.2163 0.697 0.878
Entamoeba histolytica protein kinase, putative 0.0453 0.0171 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.2926 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0453 0.0171 0.0216
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0453 0.0171 0.0216
Entamoeba histolytica protein kinase, putative 0.0453 0.0171 0.5
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Echinococcus granulosus RNA directed DNA polymerase 0.2087 0.6667 0.6667
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0453 0.0171 0.0171
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0453 0.0171 0.0171
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0839 0.1707 0.215
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.2087 0.6667 0.6667
Echinococcus granulosus 7tm_1 domain containing protein 0.0419 0.004 0.004
Entamoeba histolytica protein kinase, putative 0.0453 0.0171 0.5
Echinococcus granulosus NDR protein kinase 0.0453 0.0171 0.0171
Trichomonas vaginalis AGC family protein kinase 0.0453 0.0171 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0453 0.0171 0.0171
Onchocerca volvulus 0.0409 0 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.2087 0.6667 0.6667
Toxoplasma gondii AGC kinase 0.0453 0.0171 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0839 0.1707 0.1707
Echinococcus multilocularis protein kinase c iota type 0.0772 0.1442 0.1442

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.003 uM Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis ChEMBL. 22257889
EC50 (functional) > 25 uM Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay ChEMBL. 22257889
Efficacy (functional) = 96 % Agonist activity at eGFP-tagged human S1P1 receptor expressed in U2OS cells assessed as receptor internalization after 1 hr by Hoechst dye-based microscopic analysis relative to 1 uM 1-(4-(6-benzylbenzofuran-2-yl)-3-fluorobenzyl)azetidine-3- carboxylic acid ChEMBL. 22257889

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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