Detailed information for compound 1557543

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.132 | Formula: C29H35ClN4OS
  • H donors: 1 H acceptors: 2 LogP: 7.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC[C@H]1C(=N)N)c1ccc(cc1)c1scc(n1)c1cccc(c1)CCC1CCCCC1.Cl
  • InChi: 1S/C29H34N4OS.ClH/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20;/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31);1H/t26-;/m0./s1
  • InChiKey: QZYNKVNLISRZJT-SNYZSRNZSA-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
Mus musculus 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
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
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis 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
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
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 jumonji/arid domain-containing protein 0.0064 0.0609 0.0354
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0133 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0133 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0498 0.0812
Echinococcus granulosus sphingosine kinase 1 0.0369 0.4637 0.4392
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0437 0.0178
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0437 0.0677
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0609 0.0354
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0437 0.7182
Entamoeba histolytica hypothetical protein, conserved 0.0369 0.4637 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0498 0.8183
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0133 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0775 1 1
Mycobacterium tuberculosis Conserved protein 0.0369 0.4637 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.0609 0.1058
Schistosoma mansoni jumonji domain containing protein 0.0064 0.0609 0.0354
Schistosoma mansoni sphingoid long chain base kinase 0.0369 0.4637 0.4492
Loa Loa (eye worm) hypothetical protein 0.0369 0.4637 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.0609 0.0179
Echinococcus multilocularis microtubule associated protein 2 0.0775 1 1
Schistosoma mansoni sphingosine kinase A B 0.0369 0.4637 0.4492
Echinococcus multilocularis sphingosine kinase 1 0.0369 0.4637 0.4392
Leishmania major hypothetical protein, conserved 0.0028 0.0133 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.0609 0.0179
Brugia malayi jmjC domain containing protein 0.0064 0.0609 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0498 0.8183
Brugia malayi jmjC domain containing protein 0.0064 0.0609 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0133 0.5
Mycobacterium ulcerans hypothetical protein 0.0369 0.4637 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0133 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0264 0.4339
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.0609 0.0179
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0437 0.0178
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0437 0.0178
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0609 0.0179
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0133 0.5
Brugia malayi hypothetical protein 0.0028 0.0133 0.2177
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0133 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0498 0.0812
Loa Loa (eye worm) hypothetical protein 0.0038 0.0264 0.0292

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.11 uM Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells ChEMBL. 21495716
Ki (binding) = 6 uM Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells ChEMBL. 21495716

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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