Detailed information for compound 1820836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.417 | Formula: C20H24N2O2
  • H donors: 0 H acceptors: 2 LogP: 3.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CCC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
  • InChi: 1S/C20H24N2O2/c1-12-18-15(11-14-19(18)20(14,2)3)22(21-12)17(23)10-9-13-7-5-6-8-16(13)24-4/h5-8,14,19H,9-11H2,1-4H3/t14-,19-/m1/s1
  • InChiKey: MRGXRXVIOQLXSI-AUUYWEPGSA-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
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0028 0.0549 0.1151
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0028 0.0549 0.0519
Leishmania major ubiquitin activating E1 enzyme, putative 0.0048 0.4768 1
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0072 0.9947 0.9908
Echinococcus granulosus ubiquitin modifier activating enzyme ATG7 0.0048 0.4768 0.0977
Brugia malayi E1-like protein-activating enzyme Gsa7p/Apg7p containing protein 0.0048 0.4768 0.0977
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0072 0.9947 0.9908
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0041 0.3299 0.5
Trypanosoma brucei Ubiquitin-like modifier-activating enzyme ATG7, putative 0.0048 0.4768 1
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0054 0.6152 0.908
Leishmania major hypothetical protein, conserved 0.0045 0.4201 0.8657
Loa Loa (eye worm) hypothetical protein 0.0054 0.6043 0.3176
Schistosoma mansoni clathrin coat associated protein ap-50 0.0047 0.4524 0.1256
Plasmodium vivax ubiquitin activating enzyme, putative 0.0054 0.6043 1
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0054 0.6043 0.3176
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.0072 1 1
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0045 0.4201 0.61
Loa Loa (eye worm) hypothetical protein 0.0048 0.4768 0.0977
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0045 0.4201 0.61
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0054 0.6043 0.3176
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0072 0.9947 0.9908
Trypanosoma cruzi NEDD8-activating enzyme E1 regulatory subunit, putative 0.0045 0.4201 0.8811
Plasmodium falciparum autophagy-related protein 7, putative 0.0048 0.4768 0.4464
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0057 0.6754 1
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.0072 1 1
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0041 0.3299 0.6919
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0072 0.9947 0.9908
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0059 0.7198 0.5568
Trichomonas vaginalis ubiquitin-activating enzyme E1c, putative 0.0057 0.6754 1
Trichomonas vaginalis ubiquitin-activating enzyme E1 X, putative 0.0029 0.0625 0.0636
Echinococcus multilocularis ubiquitin modifier activating enzyme ATG7 0.0048 0.4768 0.0977
Entamoeba histolytica autophagy protein apg7, putative 0.0048 0.4768 0.0977
Leishmania major ubiquitin-activating enzyme e1, putative 0.0031 0.1069 0.1234
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.0072 1 1
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0072 0.9947 0.9908
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0072 0.9947 1
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.0072 1 1
Trichomonas vaginalis autophagy protein, putative 0.0048 0.4768 0.6966
Plasmodium falciparum ubiquitin-activating enzyme E1 0.0072 1 1
Leishmania major ubiquitin-activating enzyme e1, putative 0.0041 0.3299 0.6519
Schistosoma mansoni app binding protein 0.0045 0.4201 0.0734
Plasmodium vivax autophagy-related protein 7, putative 0.0048 0.4768 0.7679
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0028 0.0549 0.1151
Entamoeba histolytica ubiquitin-activating enzyme E1 1, putative 0.0057 0.6754 0.4402
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0041 0.3299 0.6519
Trypanosoma cruzi Ubiquitin-like modifier-activating enzyme ATG7, putative 0.0048 0.4768 1
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0054 0.6043 0.3704
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0072 0.9947 1
Loa Loa (eye worm) ube1-prov protein 0.0072 1 1
Brugia malayi ThiF family protein 0.0054 0.6043 0.3176
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0041 0.3299 0.6919
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0054 0.6043 0.5813
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0072 1 1
Schistosoma mansoni clathrin coat associated protein ap-50 0.0047 0.4524 0.1256
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0057 0.6754 1
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0031 0.1069 0.1234
Toxoplasma gondii hypothetical protein 0.0054 0.6043 0.3205
Toxoplasma gondii autophagy-related protein 7 atg7, putative 0.0048 0.4768 0.0986
Trypanosoma cruzi Ubiquitin-like modifier-activating enzyme ATG7, putative 0.0048 0.4768 1
Trypanosoma brucei NEDD8-activating enzyme E1 regulatory subunit, putative 0.0045 0.4201 0.8657

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.8 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

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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