Detailed information for compound 997103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.573 | Formula: C26H24N6OS
  • H donors: 2 H acceptors: 3 LogP: 4.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(n1)cccc2)Nc1ccccc1c1cn2c(n1)scc2CN1CCNCC1
  • InChi: 1S/C26H24N6OS/c33-25(23-10-9-18-5-1-3-7-21(18)28-23)29-22-8-4-2-6-20(22)24-16-32-19(17-34-26(32)30-24)15-31-13-11-27-12-14-31/h1-10,16-17,27H,11-15H2,(H,29,33)
  • InChiKey: RWUXOGXQRRANQQ-UHFFFAOYSA-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
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
Trichomonas vaginalis chromatin regulatory protein sir2, putative 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 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
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 granulosus NAD dependent deacetylase sirtuin 1 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
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
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 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
Trichomonas vaginalis chromatin regulatory protein sir2, 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
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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2792 0.8802 0.5
Onchocerca volvulus 0.3152 1 1
Leishmania major fatty-acid desaturase, putative 0.3152 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.2792 0.8802 1
Mycobacterium ulcerans hypothetical protein 0.036 0.0695 0.5
Brugia malayi Fatty acid desaturase family protein 0.036 0.0695 0.079
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.036 0.0695 0.5
Mycobacterium ulcerans electron transfer protein FdxB 0.036 0.0695 0.5
Brugia malayi acyl-CoA desaturase 0.2792 0.8802 1
Trypanosoma cruzi fatty acid desaturase, putative 0.2792 0.8802 0.8712
Mycobacterium tuberculosis Probable conserved membrane protein 0.036 0.0695 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.036 0.0695 0.5
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0151 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.3152 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.3152 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0 0.5
Loa Loa (eye worm) hypothetical protein 0.036 0.0695 0.079
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.036 0.0695 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.036 0.0695 0.5
Brugia malayi Fatty acid desaturase family protein 0.036 0.0695 0.079
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.036 0.0695 1
Echinococcus granulosus Fatty acid desaturase type 1 0.036 0.0695 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0 0.5
Onchocerca volvulus 0.3152 1 1
Schistosoma mansoni fatty acid desaturase 0.036 0.0695 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.036 0.0695 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0151 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.036 0.0695 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2792 0.8802 0.8712
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.036 0.0695 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.036 0.0695 0.5
Loa Loa (eye worm) fatty acid desaturase 0.036 0.0695 0.079
Mycobacterium ulcerans hypothetical protein 0.036 0.0695 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.036 0.0695 1
Brugia malayi Delta5 fatty acid desaturase 0.036 0.0695 0.079
Plasmodium falciparum stearoyl-CoA desaturase 0.2792 0.8802 0.5
Loa Loa (eye worm) fatty acid desaturase 0.036 0.0695 0.079
Echinococcus multilocularis Fatty acid desaturase, type 1 0.036 0.0695 1
Loa Loa (eye worm) FAT-3 protein 0.036 0.0695 0.079

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 440 % Activation of human SIRT1 expressed in Escherichia coli BL21Start assessed as maximum activation of enzyme activity by mass spectrometry assay ChEMBL. 19199480
Activity (binding) = 0.99 uM Activation of human SIRT1 expressed in Escherichia coli BL21Start assessed as concentration required to increase 50% enzyme activity by mass spectrometry assay ChEMBL. 19199480
EC50 (binding) = 0.99 uM Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis ChEMBL. 23316803
max activation (binding) = 440 % Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate at 50 uM after 45 mins by fluorimetric analysis relative to control ChEMBL. 23316803

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

2 literature references were collected for this gene.

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