Detailed information for compound 1256461

Basic information

Technical information
  • TDR Targets ID: 1256461
  • Name: T5316260
  • MW: 327.358 | Formula: C16H13N3O3S
  • H donors: 0 H acceptors: 3 LogP: 2.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCCC1Sc1nnc(n1c1ccccc1)c1ccco1
  • InChi: 1S/C16H13N3O3S/c20-15-13(8-10-22-15)23-16-18-17-14(12-7-4-9-21-12)19(16)11-5-2-1-3-6-11/h1-7,9,13H,8,10H2
  • InChiKey: FKLCMGRRRTZOFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000878085
  • SMR000377023

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
Loa Loa (eye worm) prolyl oligopeptidase 0.0353 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0119 0.2791 0.2791
Echinococcus granulosus Dipeptidyl peptidase 9 0.0119 0.2791 0.2791
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0353 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0119 0.2791 1
Brugia malayi prolyl oligopeptidase family protein 0.0119 0.2791 0.2791
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0119 0.2791 1
Brugia malayi hypothetical protein 0.0091 0.193 0.193
Entamoeba histolytica prolyl oligopeptidase family protein 0.0028 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0353 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0028 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0119 0.2791 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0028 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0353 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0028 0 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0028 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0353 1 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0028 0 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0028 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0028 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0028 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0028 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0028 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0119 0.2791 0.2791
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.193 0.193
Entamoeba histolytica prolyl oligopeptidase family protein 0.0028 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0119 0.2791 1
Mycobacterium tuberculosis Probable peptidase 0.0028 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0028 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0119 0.2791 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0028 0 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0119 0.2791 1
Plasmodium falciparum peptidase, putative 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3696 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) 33.5875 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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