Detailed information for compound 1529976

Basic information

Technical information
  • TDR Targets ID: 1529976
  • Name: N-cyclopropyl-2-[[5-(5-ethylthiophen-3-yl)-4- methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • MW: 322.449 | Formula: C14H18N4OS2
  • H donors: 1 H acceptors: 3 LogP: 2.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1scc(c1)c1nnc(n1C)SCC(=O)NC1CC1
  • InChi: 1S/C14H18N4OS2/c1-3-11-6-9(7-20-11)13-16-17-14(18(13)2)21-8-12(19)15-10-4-5-10/h6-7,10H,3-5,8H2,1-2H3,(H,15,19)
  • InChiKey: MWVMGFDMIIOCHD-UHFFFAOYSA-N  

Network

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Synonyms

  • N-cyclopropyl-2-[[5-(5-ethyl-3-thienyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-cyclopropyl-2-[[5-(5-ethyl-3-thienyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
  • N-cyclopropyl-2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • ZINC06727357
  • IVK/0017926

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
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0402 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0188 0.3514 0.2494
Giardia lamblia Hypothetical protein 0.0402 1 1
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0188 0.3514 0.2494
Schistosoma mansoni chromatin regulatory protein sir2 0.0337 0.8025 0.7715
Schistosoma mansoni chromatin regulatory protein sir2 0.0402 1 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.4512 0.3649
Loa Loa (eye worm) hypothetical protein 0.0337 0.8025 0.7715
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0337 0.8025 0.7715
Schistosoma mansoni chromatin regulatory protein sir2 0.0402 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0402 1 1
Loa Loa (eye worm) transcriptional regulator 0.0402 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0402 1 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0188 0.3514 0.2494
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0188 0.3514 0.2494
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0402 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0337 0.8025 0.7715
Giardia lamblia Transcriptional regulator, Sir2 family 0.0188 0.3514 0.2494
Leishmania major silent information regulator 2, putative 0.0402 1 1
Echinococcus granulosus chromatin regulatory protein sir2 0.0402 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0188 0.3514 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0337 0.8025 0.7715
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0402 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0337 0.8025 0.7715
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0337 0.8025 0.7715
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0188 0.3514 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0337 0.8025 0.7715
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0402 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0188 0.3514 0.2494
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0402 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.0402 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0402 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0188 0.3514 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0188 0.3514 0.2494
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0337 0.8025 0.7715
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0188 0.3514 0.5
Toxoplasma gondii histone deacetylase SIR2 0.0188 0.3514 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0188 0.3514 0.2494
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0402 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0402 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0337 0.8025 0.7715
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0071 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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