Detailed information for compound 1773011

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.565 | Formula: C22H31N3O2S
  • H donors: 3 H acceptors: 3 LogP: 4.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1C[C@@H](O)CCN1CCc1ccc(cc1)Nc1scc(n1)C1CCCC1
  • InChi: 1S/C22H31N3O2S/c26-14-19-13-20(27)10-12-25(19)11-9-16-5-7-18(8-6-16)23-22-24-21(15-28-22)17-3-1-2-4-17/h5-8,15,17,19-20,26-27H,1-4,9-14H2,(H,23,24)/t19-,20+/m1/s1
  • InChiKey: UMRSKZNPJDYHCD-UXHICEINSA-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
Homo sapiens sphingosine kinase 2 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
Schistosoma japonicum ko:K00901 diacylglycerol kinase [EC2.7.1.107], putative 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
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
Entamoeba histolytica hypothetical protein, conserved 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
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
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 0.1287 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2044 1 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2044 1 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.2044 1 1
Leishmania major casein kinase II, putative 0.087 0.3891 0.5
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.1042 0.479 0.4021
Plasmodium falciparum casein kinase 2, alpha subunit 0.087 0.3891 0.5
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Giardia lamblia Kinase, CMGC CK2 0.087 0.3891 0.5
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.087 0.3891 0.2989
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Entamoeba histolytica protein kinase domain containing protein 0.087 0.3891 1
Trypanosoma brucei Casein kinase II 0.087 0.3891 1
Echinococcus granulosus casein kinase ii subunit alpha 0.087 0.3891 0.2989
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.087 0.3891 0.5
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.2044 1 1
Plasmodium vivax unspecified product 0.087 0.3891 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.2044 1 1
Trichomonas vaginalis CMGC family protein kinase 0.087 0.3891 0.5
Entamoeba histolytica casein kinase, putative 0.087 0.3891 1
Toxoplasma gondii CMGC kinase, CK2 family 0.087 0.3891 0.5
Trypanosoma cruzi casein kinase II, putative 0.087 0.3891 0.5
Schistosoma mansoni protein kinase 0.087 0.3891 0.2989
Schistosoma mansoni serine/threonine protein kinase 0.2044 1 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.2044 1 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.087 0.3891 0.2989
Mycobacterium tuberculosis Conserved protein 0.0369 0.1287 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.85 uM Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis ChEMBL. 23845219
IC50 (binding) = 0.13 uM Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting ChEMBL. 23845219
IC50 (binding) > 5 uM Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting ChEMBL. 23845219

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.