Detailed information for compound 1073669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.48 | Formula: C20H32N2O2
  • H donors: 3 H acceptors: 2 LogP: 4.78 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCc1ccc(cc1)CNC(=O)[C@H]1NCC[C@@H]1O
  • InChi: 1S/C20H32N2O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-22-20(24)19-18(23)13-14-21-19/h9-12,18-19,21,23H,2-8,13-15H2,1H3,(H,22,24)/t18-,19-/m0/s1
  • InChiKey: YOCXHMYZRPUOIB-OALUTQOASA-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 kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) kinase Get druggable targets OG5_128162 All targets in OG5_128162
Schistosoma mansoni sphingoid long chain base kinase Get druggable targets OG5_128162 All targets in OG5_128162
Schistosoma mansoni sphingosine kinase A B Get druggable targets OG5_128162 All targets in OG5_128162
Echinococcus granulosus sphingosine kinase 1 Get druggable targets OG5_128162 All targets in OG5_128162
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128162 All targets in OG5_128162
Candida albicans similar to S. cerevisiae LCB4 (YOR171C) sphingoid long chain base (LCB) kinase Get druggable targets OG5_128162 All targets in OG5_128162
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128162 All targets in OG5_128162
Mycobacterium tuberculosis Conserved protein Get druggable targets OG5_128162 All targets in OG5_128162
Schistosoma japonicum ko:K00901 diacylglycerol kinase [EC2.7.1.107], putative Get druggable targets OG5_128162 All targets in OG5_128162
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128162 All targets in OG5_128162
Echinococcus multilocularis sphingosine kinase 1 Get druggable targets OG5_128162 All targets in OG5_128162
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 guanine nucleotide binding protein Gs subunit 0.0045 0.1035 0.108
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0576 0.0453
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.1989 0.2383
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1035 0.0657
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.1989 1
Echinococcus granulosus L aminoadipate semialdehyde 0.008 0.2696 0.3349
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1989 0.2629
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1035 0.108
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1989 0.2022
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0576 0.0762
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.6296 0.8267
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1989 0.2629
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.1989 0.2383
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0576 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.6296 0.8267
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1035 0.0487
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0576 0.2897
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0576 0.5
Schistosoma mansoni sphingosine kinase A B 0.0185 0.7564 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0576 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1035 0.0657
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0576 0.2897
Echinococcus granulosus sphingosine kinase 1 0.0185 0.7564 1
Echinococcus multilocularis sphingosine kinase 1 0.0185 0.7564 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.008 0.2696 0.225
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1035 0.108
Onchocerca volvulus 0.0091 0.3197 0.0685
Schistosoma mansoni alpha-glucosidase 0.0135 0.5272 0.672
Echinococcus multilocularis geminin 0.0164 0.659 0.8669
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0576 0.0453
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0576 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0185 0.7564 1
Schistosoma mansoni hypothetical protein 0.0164 0.659 0.8606
Mycobacterium ulcerans hypothetical protein 0.0185 0.7564 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.6296 0.6069
Trypanosoma brucei glucosidase, putative 0.0035 0.0576 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0576 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1035 0.0487
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0576 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.008 0.2696 0.3349
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0576 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0576 0.0762
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.6296 0.6069
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.6296 0.8267
Schistosoma mansoni hypothetical protein 0.0164 0.659 0.8606
Mycobacterium tuberculosis Conserved protein 0.0185 0.7564 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1989 0.2629
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.008 0.2696 0.3034
Loa Loa (eye worm) hypothetical protein 0.0185 0.7564 0.7416
Schistosoma mansoni sphingoid long chain base kinase 0.0185 0.7564 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1035 0.108
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.1989 0.2629
Echinococcus granulosus geminin 0.0164 0.659 0.8669
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0576 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0576 0.5
Schistosoma mansoni alpha-glucosidase 0.0135 0.5272 0.672
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0576 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0576 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1035 0.0657
Loa Loa (eye worm) hypothetical protein 0.008 0.2696 0.225
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.1989 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1989 0.2022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 uM Inhibition of human sphingosine kinase 1 by off chip mobility shift assay ChEMBL. 19800228
Inhibition (binding) Inhibition of sphingosine kinase 2 at 10 uM ChEMBL. 19800228

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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