Detailed information for compound 1803204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.554 | Formula: C21H32N2O5S
  • H donors: 2 H acceptors: 3 LogP: 3.36 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC#CCOc1ccc(cc1OC)CCNC(=O)[C@H]([C@H](CC)C)NS(=O)(=O)C
  • InChi: 1S/C21H32N2O5S/c1-6-8-9-14-28-18-11-10-17(15-19(18)27-4)12-13-22-21(24)20(16(3)7-2)23-29(5,25)26/h10-11,15-16,20,23H,6-7,12-14H2,1-5H3,(H,22,24)/t16-,20-/m0/s1
  • InChiKey: LKYLXLUQVZCTOA-JXFKEZNVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0048 0.0268 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0338 0.2626 0.2626
Trichomonas vaginalis sphingosine kinase, putative 0.0048 0.0268 0.5
Mycobacterium tuberculosis Conserved protein 0.1243 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0628 0.499 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0048 0.0268 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0338 0.2626 0.2626
Echinococcus granulosus epidermal growth factor receptor 0.0628 0.499 0.499
Schistosoma mansoni tyrosine kinase 0.0201 0.1513 0.128
Echinococcus multilocularis Diacylglycerol kinase theta 0.0048 0.0268 0.0268
Schistosoma mansoni sphingoid long chain base kinase 0.1243 1 1
Schistosoma mansoni tyrosine kinase 0.0201 0.1513 0.128
Leishmania major diacylglycerol kinase, putative 0.0048 0.0268 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0048 0.0268 0.5
Brugia malayi Protein kinase domain containing protein 0.0201 0.1513 0.2638
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0048 0.0268 0.5
Leishmania major hypothetical protein, conserved 0.0048 0.0268 0.5
Echinococcus granulosus insulin receptor 0.0201 0.1513 0.1513
Loa Loa (eye worm) ceramide kinase 0.0048 0.0268 0.0268
Onchocerca volvulus 0.0146 0.1063 0.9334
Plasmodium vivax diacylglycerol kinase, putative 0.0048 0.0268 0.5
Schistosoma mansoni tyrosine kinase 0.0333 0.259 0.2386
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0048 0.0268 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0164 0.1205 0.1205
Trypanosoma brucei Sphingosine kinase 0.0048 0.0268 0.5
Leishmania major hypothetical protein, conserved 0.0048 0.0268 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0153 0.1119 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0268 0.0268
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0048 0.0268 0.5
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0048 0.0268 0.0268
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0201 0.1513 0.1513
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0048 0.0268 0.5
Schistosoma mansoni tyrosine kinase 0.0338 0.2626 0.2423
Leishmania major diacylglycerol kinase-like protein 0.0048 0.0268 0.5
Echinococcus granulosus Diacylglycerol kinase theta 0.0048 0.0268 0.0268
Trichomonas vaginalis bmru protein, putative 0.0048 0.0268 0.5
Schistosoma mansoni sphingosine kinase A B 0.1243 1 1
Trichomonas vaginalis bmru protein, putative 0.0048 0.0268 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0268 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0048 0.0268 0.5
Schistosoma mansoni tyrosine kinase 0.0333 0.259 0.2386
Loa Loa (eye worm) TK/EGFR protein kinase 0.0628 0.499 0.499
Mycobacterium ulcerans hypothetical protein 0.1243 1 1
Entamoeba histolytica hypothetical protein, conserved 0.1243 1 1
Trypanosoma cruzi Sphingosine kinase 0.0048 0.0268 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0048 0.0268 0.5
Trypanosoma cruzi Sphingosine kinase 0.0048 0.0268 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.0048 0.0268 0.5
Schistosoma mansoni tyrosine kinase 0.0338 0.2626 0.2423
Echinococcus granulosus Diacylglycerol kinase zeta 0.0048 0.0268 0.0268
Loa Loa (eye worm) hypothetical protein 0.1243 1 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0048 0.0268 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0048 0.0268 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0268 0.0268
Echinococcus multilocularis ceramide kinase 0.0048 0.0268 0.0268
Trypanosoma brucei hypothetical protein, conserved 0.0048 0.0268 0.5
Schistosoma mansoni tyrosine kinase 0.0628 0.499 0.4853
Plasmodium falciparum diacylglycerol kinase, putative 0.0048 0.0268 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0.0268 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0201 0.1513 0.1513
Toxoplasma gondii diacylglycerol kinase, putative 0.0048 0.0268 0.5
Echinococcus multilocularis sphingosine kinase 1 0.1243 1 1
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0048 0.0268 0.0268
Leishmania major sphingosine kinase A, B, putative 0.0048 0.0268 0.5
Echinococcus multilocularis insulin receptor 0.0201 0.1513 0.1513
Echinococcus granulosus ceramide kinase 0.0048 0.0268 0.0268
Echinococcus granulosus epidermal growth factor receptor 0.0338 0.2626 0.2626
Echinococcus multilocularis 0.0194 0.1455 0.1455
Brugia malayi Immunoglobulin I-set domain containing protein 0.0164 0.1205 0.1985
Trichomonas vaginalis sphingosine kinase, putative 0.0048 0.0268 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0048 0.0268 0.5
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0048 0.0268 0.0268
Plasmodium falciparum diacylglycerol kinase, putative 0.0048 0.0268 0.5
Loa Loa (eye worm) diacylglycerol kinase 2 0.0048 0.0268 0.0268
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0048 0.0268 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0201 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0048 0.0268 0.0268
Schistosoma mansoni tyrosine kinase 0.0333 0.259 0.2386
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0048 0.0268 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0048 0.0268 0.0268
Echinococcus multilocularis epidermal growth factor receptor 0.0628 0.499 0.499

Activities

No activities found for this compound.

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

No literature references available for this target.

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