Detailed information for compound 997580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.639 | Formula: C22H39N5O8S
  • H donors: 8 H acceptors: 8 LogP: -3.31 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCCNC(=S)C)C
  • InChi: 1S/C22H39N5O8S/c1-5-11(2)17(22(34)35)26-21(33)18(12(3)28)27-20(32)15(8-6-7-9-24-13(4)36)25-19(31)14(23)10-16(29)30/h11-12,14-15,17-18,28H,5-10,23H2,1-4H3,(H,24,36)(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)/t11-,12+,14-,15-,17-,18-/m0/s1
  • InChiKey: LQAXJRBZZFROLN-ANLRRSHZSA-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 sirtuin 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two genes similar to S. cerevisiae SIR2 (YDL042C) NAD+-dependent histone deacetylase Get druggable targets OG5_129944 All targets in OG5_129944
Schistosoma japonicum ko:K01463 sirtuin 1 (silent mating type information regulation 2, homolog) 1 [EC:3.5.1.-], putative Get druggable targets OG5_129944 All targets in OG5_129944
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_129944 All targets in OG5_129944
Candida albicans one of two genes similar to S. cerevisiae SIR2 (YDL042C) NAD+-dependent histone deacetylase Get druggable targets OG5_129944 All targets in OG5_129944
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 Get druggable targets OG5_129944 All targets in OG5_129944
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129944 All targets in OG5_129944
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 Get druggable targets OG5_129944 All targets in OG5_129944
Giardia lamblia NAD-dependent histone deacetylase Sir2 Get druggable targets OG5_129944 All targets in OG5_129944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129944 All targets in OG5_129944
Brugia malayi NAD-dependent deacetylase SIRT1 Get druggable targets OG5_129944 All targets in OG5_129944
Schistosoma japonicum expressed protein Get druggable targets OG5_129944 All targets in OG5_129944
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_129944 All targets in OG5_129944
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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0095 0.0861 0.0861
Schistosoma mansoni plexin 0.0034 0.0117 0.0759
Loa Loa (eye worm) hypothetical protein 0.0095 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.0131 0.1294 0.1294
Brugia malayi Protein kinase domain containing protein 0.0803 0.9445 0.9445
Loa Loa (eye worm) hypothetical protein 0.0701 0.8206 0.8206
Onchocerca volvulus 0.0095 0.0861 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0151 0.1535 1
Leishmania major protein kinase, putative 0.0849 1 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0151 0.1535 0.1535
Onchocerca volvulus 0.0095 0.0861 1
Echinococcus multilocularis plexin a4 0.0069 0.0543 0.0543
Onchocerca volvulus 0.0058 0.0413 0.4799
Echinococcus granulosus plexin a4 0.0069 0.0543 0.0543
Trypanosoma brucei protein kinase, putative 0.0849 1 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0.1535 0.5
Schistosoma mansoni hypothetical protein 0.0095 0.0861 0.5606
Loa Loa (eye worm) TK/ALK protein kinase 0.0802 0.9441 0.9441
Echinococcus granulosus MAM 0.0095 0.0861 0.0861
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0151 0.1535 0.1535
Loa Loa (eye worm) hypothetical protein 0.0095 0.0861 0.0861
Echinococcus multilocularis eukaryotic translation initiation factor 2 alpha 0.0849 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0413 0.0413
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0151 0.1535 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0117 0.0759
Brugia malayi plexin A 0.0069 0.0543 0.0543
Loa Loa (eye worm) hypothetical protein 0.0151 0.1535 0.1535
Schistosoma mansoni hypothetical protein 0.0095 0.0861 0.5606
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 1, putative 0.0849 1 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0.1535 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0.1535 0.5
Schistosoma mansoni plexin 0.0058 0.0413 0.269
Loa Loa (eye worm) plexin A 0.0069 0.0543 0.0543
Entamoeba histolytica protein kinase domain containing protein 0.0849 1 0.5
Echinococcus multilocularis MAM 0.0095 0.0861 0.0861
Entamoeba histolytica protein kinase domain containing protein 0.0849 1 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0.1535 0.5
Brugia malayi hypothetical protein 0.0095 0.0861 0.0861
Loa Loa (eye worm) PEK/HRI protein kinase 0.0849 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0151 0.1535 0.1535
Brugia malayi Plexin repeat family protein 0.0058 0.0413 0.0413
Echinococcus granulosus eukaryotic translation initiation factor 2 alpha 0.0849 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 uM Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay ChEMBL. 19296597
IC50 (binding) = 83.4 uM Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay ChEMBL. 19296597

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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