Detailed information for compound 1884233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.969 | Formula: C21H19ClN2O5S2
  • H donors: 1 H acceptors: 5 LogP: 3.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N(S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)C)C
  • InChi: 1S/C21H19ClN2O5S2/c1-24(18-10-6-16(22)7-11-18)31(28,29)20-5-3-4-15(14-20)21(25)23-17-8-12-19(13-9-17)30(2,26)27/h3-14H,1-2H3,(H,23,25)
  • InChiKey: BCMWIEZDPHZBDC-UHFFFAOYSA-N  

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 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus granulosus chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Candida albicans likely SIR2 family histone deacetylase similar to S. cerevisiae HST2 (YPL015C) involved in telomeric chromatin silencing Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania major silent information regulator 2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Entamoeba histolytica Sir2 family transcriptional regulator, putative Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Giardia lamblia Hypothetical protein Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus multilocularis chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma cruzi Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania infantum silent information regulator 2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma japonicum ko:K01463 sirtuin (silent mating type information regulation 2 homolog) 2 [EC:3.5.1.-], putative Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma cruzi Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania braziliensis NAD-dependent SIR2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania mexicana silent information regulator 2, putative,NAD-dependent SIR2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma congolense silent information regulator 2 Get druggable targets OG5_127826 All targets in OG5_127826
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma brucei gambiense silent information regulator 2,NAD-dependent SIR2 Get druggable targets OG5_127826 All targets in OG5_127826
Schistosoma mansoni chromatin regulatory protein sir2 Get druggable targets OG5_127826 All targets in OG5_127826
Trichomonas vaginalis chromatin regulatory protein sir2, putative Get druggable targets OG5_127826 All targets in OG5_127826
Candida albicans likely SIR2 family histone deacetylase similar to S. cerevisiae HST2 (YPL015C) involved in telomeric chromatin silencing Get druggable targets OG5_127826 All targets in OG5_127826
Trypanosoma brucei Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Loa Loa (eye worm) transcriptional regulator Get druggable targets OG5_127826 All targets in OG5_127826
Leishmania donovani Silent information regulator 2 related protein 1 Get druggable targets OG5_127826 All targets in OG5_127826
Brugia malayi transcriptional regulator, Sir2 family protein Get druggable targets OG5_127826 All targets in OG5_127826

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum transcriptional regulatory protein sir2a sirtuin 2 234 aa 207 aa 26.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis PAK box P21 Rho binding 0.0072 0.0231 0.002
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0135 0.1046 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1282 0.1092
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0135 0.1046 0.0939
Toxoplasma gondii peptidase family M13 protein 0.0207 0.1982 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.1329 0.1139
Loa Loa (eye worm) hypothetical protein 0.0207 0.1982 0.1807
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0754 0.9087 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0207 0.1982 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.1982 0.1807
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0824 1 1
Schistosoma mansoni hypothetical protein 0.007 0.0213 0.1077
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0072 0.0231 0.002
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0754 0.9087 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1282 0.1092
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0207 0.1982 1
Mycobacterium leprae probable zinc metalloprotease 0.0207 0.1982 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0135 0.1046 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0153 0.1282 0.1092
Entamoeba histolytica p21-activated kinase 0.0072 0.0231 0.0216
Echinococcus multilocularis chromatin regulatory protein sir2 0.0135 0.1046 0.0939
Brugia malayi Protein kinase domain 0.0072 0.0231 0.0018
Schistosoma mansoni hypothetical protein 0.007 0.0213 0.1077
Mycobacterium ulcerans zinc metalloprotease 0.0207 0.1982 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.1046 0.528
Entamoeba histolytica protein kinase, putative 0.0072 0.0231 0.0216
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0135 0.1046 0.0939
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0104 0.0653 0.3296
Schistosoma mansoni protein kinase 0.0072 0.0231 0.1168
Schistosoma mansoni hypothetical protein 0.007 0.0213 0.1077
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0104 0.0653 0.3296
Loa Loa (eye worm) hypothetical protein 0.0156 0.1329 0.1139
Entamoeba histolytica protein kinase, putative 0.0072 0.0231 0.0216
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0104 0.0653 0.3296
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0072 0.0231 0.002
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0135 0.1046 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.1329 0.1139
Entamoeba histolytica protein kinase, putative 0.0072 0.0231 0.0216
Brugia malayi transcriptional regulator, Sir2 family protein 0.0135 0.1046 0.0851
Brugia malayi Peptidase family M13 containing protein 0.0207 0.1982 0.1807
Schistosoma mansoni protein kinase 0.0072 0.0231 0.1168
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.1046 0.528
Schistosoma mansoni serine/threonine protein kinase 0.007 0.0213 0.1077
Schistosoma mansoni tyrosine kinase 0.007 0.0213 0.1077
Schistosoma mansoni wiskott-aldrich syndrome protein 0.007 0.0213 0.1077
Trichomonas vaginalis STE family protein kinase 0.0072 0.0231 0.0216
Entamoeba histolytica protein kinase, putative 0.0072 0.0231 0.0216
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0072 0.0231 0.002
Leishmania major silent information regulator 2, putative 0.0135 0.1046 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0207 0.1982 0.1993
Schistosoma mansoni protein kinase 0.007 0.0213 0.1077
Loa Loa (eye worm) transcriptional regulator 0.0135 0.1046 0.0851
Loa Loa (eye worm) hypothetical protein 0.0156 0.1329 0.1139
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0104 0.0653 0.3296
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0135 0.1046 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1282 0.1092
Trichomonas vaginalis STE family protein kinase 0.0072 0.0231 0.0216
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0135 0.1046 0.5
Schistosoma mansoni protein kinase 0.0072 0.0231 0.1168
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0072 0.0231 0.002
Schistosoma mansoni neprilysin-2 (M13 family) 0.0104 0.0653 0.3296
Trichomonas vaginalis STE family protein kinase 0.0072 0.0231 0.0216
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0207 0.1982 0.1807
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0135 0.1046 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0135 0.1046 1
Giardia lamblia Hypothetical protein 0.0135 0.1046 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0072 0.0231 0.002
Trichomonas vaginalis STE family protein kinase 0.0072 0.0231 0.0216
Loa Loa (eye worm) hypothetical protein 0.0207 0.1982 0.1807
Trichomonas vaginalis STE family protein kinase 0.0072 0.0231 0.0216
Schistosoma mansoni chromatin regulatory protein sir2 0.0135 0.1046 0.528
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0072 0.0231 0.002
Loa Loa (eye worm) hypothetical protein 0.0156 0.1329 0.1139
Loa Loa (eye worm) hypothetical protein 0.0153 0.1282 0.1092
Loa Loa (eye worm) peptidase family M13 containing protein 0.0153 0.1282 0.1092
Echinococcus granulosus endothelin converting enzyme 1 0.0207 0.1982 0.1993
Loa Loa (eye worm) hypothetical protein 0.0156 0.1329 0.1139
Loa Loa (eye worm) hypothetical protein 0.0102 0.0629 0.0424
Onchocerca volvulus 0.0102 0.0629 0.5
Echinococcus granulosus chromatin regulatory protein sir2 0.0135 0.1046 0.0939

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.8 uM Inhibition of SIRT-2 (unknown origin) by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 0 % Inhibition of SIRT-1 (unknown origin) at 0.5 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 0 % Inhibition of SIRT-3 (unknown origin) at 0.5 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 3 % Inhibition of SIRT-1 (unknown origin) at 10 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 5 % Inhibition of SIRT-1 (unknown origin) at 25 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 10 % Inhibition of SIRT-3 (unknown origin) at 10 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 13 % Inhibition of SIRT-1 (unknown origin) at 50 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 14 % Inhibition of SIRT-3 (unknown origin) at 25 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 33 % Inhibition of SIRT-3 (unknown origin) at 50 uM by fluorescence assay ChEMBL. 24602787
Inhibition (binding) = 37 % Inhibition of SIRT-2 (unknown origin) at 10 uM by fluorescence assay ChEMBL. 24602787

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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