Detailed information for compound 1781154

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.585 | Formula: C21H24N6S2
  • H donors: 2 H acceptors: 2 LogP: 2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)Cc1ccccc1)SCc1ccc2c(c1)c(N)nc(n2)N
  • InChi: 1S/C21H24N6S2/c22-19-17-12-16(6-7-18(17)24-20(23)25-19)14-29-21(28)27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H4,22,23,24,25)
  • InChiKey: UDPQGGANTGEUDR-UHFFFAOYSA-N  

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
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0222 0.1377 0.1204
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.1502 1 1
Brugia malayi RNA binding protein 0.0064 0.0317 0.0317
Schistosoma mansoni transcription factor LCR-F1 0.0113 0.0642 0.0454
Toxoplasma gondii histone deacetylase SIR2-like 0.0222 0.1377 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0317 0.0123
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0317 0.0255
Loa Loa (eye worm) sirtuin 4 0.0222 0.1377 0.1322
Loa Loa (eye worm) hypothetical protein 0.0222 0.1377 0.1322
Brugia malayi MH2 domain containing protein 0.0126 0.0731 0.0731
Schistosoma mansoni chromatin regulatory protein sir2 0.1502 1 1
Brugia malayi hypothetical protein 0.0027 0.0063 0.0063
Schistosoma mansoni hypothetical protein 0.035 0.2243 0.2088
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0222 0.1377 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0222 0.1377 0.1204
Leishmania major silent information regulator 2, putative 0.1502 1 1
Toxoplasma gondii histone deacetylase SIR2 0.0222 0.1377 1
Entamoeba histolytica hypothetical protein, conserved 0.0222 0.1377 0.0785
Giardia lamblia Hypothetical protein 0.1502 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0222 0.1377 0.1204
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0317 0.0123
Brugia malayi hypothetical protein 0.0113 0.0642 0.0642
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0222 0.1377 0.1204
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.1502 1 1
Loa Loa (eye worm) transcriptional regulator 0.0222 0.1377 0.1322
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0222 0.1377 0.1204
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0317 0.0317
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.1502 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1502 1 1
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0222 0.1377 0.0785
Brugia malayi NAD-dependent deacetylase SIRT1 0.0222 0.1377 0.1377
Echinococcus granulosus tar DNA binding protein 0.0064 0.0317 0.0123
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0222 0.1377 0.1322
Loa Loa (eye worm) transcriptional regulator 0.1502 1 1
Loa Loa (eye worm) transcriptional regulator 0.0222 0.1377 0.1322
Mycobacterium ulcerans NAD-dependent deacetylase 0.0222 0.1377 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0222 0.1377 0.0785
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0113 0.0642 0.0454
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0222 0.1377 0.1322
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0222 0.1377 0.1204
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0317 0.0255
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0222 0.1377 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0222 0.1377 0.1204
Schistosoma mansoni chromatin regulatory protein sir2 0.1502 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.1502 1 1
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0222 0.1377 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0113 0.0642 0.0454
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0317 0.0123
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0197 0.0197
Brugia malayi transcriptional regulator, Sir2 family protein 0.0222 0.1377 0.1377
Leishmania major sir2-family protein-like protein 0.0222 0.1377 0.1322
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0197 0.0134
Trypanosoma brucei Silent information regulator 2 related protein 1 0.1502 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0317 0.0123
Loa Loa (eye worm) RNA binding protein 0.0064 0.0317 0.0255
Echinococcus granulosus geminin 0.035 0.2243 0.2088
Mycobacterium ulcerans Sir2-like regulatory protein 0.0222 0.1377 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0731 0.0672
Schistosoma mansoni chromatin regulatory protein sir2 0.0222 0.1377 0.1204
Schistosoma mansoni hypothetical protein 0.035 0.2243 0.2088
Echinococcus multilocularis chromatin regulatory protein sir2 0.1502 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0731 0.0672
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0317 0.0123
Plasmodium vivax hypothetical protein, conserved 0.0222 0.1377 1
Schistosoma mansoni chromatin regulatory protein sir2 0.1502 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0317 0.0123
Schistosoma mansoni hypothetical protein 0.0113 0.0642 0.0454
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0222 0.1377 0.1322
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0222 0.1377 0.1204
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0222 0.1377 0.1204
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1502 1 1
Echinococcus multilocularis geminin 0.035 0.2243 0.2088
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.1502 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0222 0.1377 1
Brugia malayi TAR-binding protein 0.0064 0.0317 0.0317
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.1502 1 1
Trypanosoma brucei SIR2-like protein 4, putative 0.0222 0.1377 0.1322
Brugia malayi transcriptional regulator, Sir2 family protein 0.0222 0.1377 0.1377
Echinococcus granulosus chromatin regulatory protein sir2 0.1502 1 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0222 0.1377 0.1322

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.91 uM Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay ChEMBL. 23665106

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23665106

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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