Detailed information for compound 1932686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.965 | Formula: C21H32ClN5O
  • H donors: 1 H acceptors: 2 LogP: 6.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H]1CCCN1C(=N)N.Cl
  • InChi: 1S/C21H31N5O.ClH/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23;/h11-14,18H,2-10,15H2,1H3,(H3,22,23);1H/t18-;/m0./s1
  • InChiKey: SHNUYJZAJHWURD-FERBBOLQSA-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 2 Starlite/ChEMBL References
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
Schistosoma mansoni sphingosine kinase A B Get druggable targets OG5_128162 All targets in OG5_128162
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128162 All targets in OG5_128162
Mycobacterium tuberculosis Conserved 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
Echinococcus granulosus sphingosine kinase 1 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
Loa Loa (eye worm) 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
Schistosoma japonicum ko:K00901 diacylglycerol kinase [EC2.7.1.107], putative 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
Schistosoma mansoni sphingoid long chain base kinase 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
Mycobacterium ulcerans hypothetical protein 0.0369 0.5 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.0369 0.5 0.5
Mycobacterium tuberculosis Conserved protein 0.0369 0.5 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0369 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0369 0.5 0.5
Schistosoma mansoni sphingosine kinase A B 0.0369 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0369 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 9 % Inhibition of mouse recombinant SphK2 assessed as remaining enzyme activity at 10 uM using gamma[32P]ATP incubated for 20 mins by liquid scintillation counting method ChEMBL. 25862200
Activity (binding) = 44 % Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as enzyme activity measured as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP at 1 uM by liquid scintillation counting ChEMBL. 25643074
Activity (binding) = 44 % Inhibition of mouse recombinant SphK2 assessed as remaining enzyme activity at 1 uM using gamma[32P]ATP incubated for 20 mins by liquid scintillation counting method ChEMBL. 25862200
Activity (binding) = 60 % Inhibition of human recombinant SphK1 assessed as remaining enzyme activity at 10 uM using gamma[32P]ATP incubated for 20 mins by liquid scintillation counting method ChEMBL. 25862200
Activity (binding) = 61 % Inhibition of human recombinant SphK2 remaining enzyme activity at 1 uM using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP ChEMBL. 26985306
Activity (binding) = 88 % Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as enzyme activity measured as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP at 1 uM by liquid scintillation counting ChEMBL. 25643074
Activity (binding) = 88 % Inhibition of human recombinant SphK1 assessed as remaining enzyme activity at 1 uM using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP ChEMBL. 26985306
Ki (binding) = 1.3 uM Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting ChEMBL. 25643074
Ki (binding) = 1.3 uM Inhibition of SphK2 (unknown origin) ChEMBL. 25862200
Ki (binding) = 1.4 uM Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP ChEMBL. 26985306
Ki (binding) = 13 uM Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liquid scintillation counting ChEMBL. 25643074
Ki (binding) = 13.3 uM Inhibition of SphK1 (unknown origin) ChEMBL. 25862200
Ki (binding) = 16 uM Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP ChEMBL. 26985306
T1/2 (ADMET) = 4 hr Half life in mouse at 10 mg/kg, ip ChEMBL. 25643074

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

3 literature references were collected for this gene.

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