Detailed information for compound 1047068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.852 | Formula: C16H19ClN2O2S
  • H donors: 1 H acceptors: 2 LogP: 5.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/C(=O)c1cccc2c1cccc2)\SCCN(C)C.Cl
  • InChi: 1S/C16H18N2O2S.ClH/c1-18(2)10-11-21-16(17-20)15(19)14-9-5-7-12-6-3-4-8-13(12)14;/h3-9,20H,10-11H2,1-2H3;1H/b17-16-;
  • InChiKey: JAFRRBGAYZPFMV-XYJRJTJESA-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
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0676 0.3877 1
Loa Loa (eye worm) prolyl oligopeptidase 0.1685 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0144 0.0649 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0144 0.0649 0.0594
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0144 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.1041 0.1041
Echinococcus granulosus Dipeptidyl peptidase 9 0.0676 0.3877 0.3856
Brugia malayi prolyl oligopeptidase family protein 0.0676 0.3877 0.3856
Giardia lamblia Alanyl dipeptidyl peptidase 0.0144 0.0649 0.5
Echinococcus granulosus prolyl endopeptidase 0.0144 0.0649 0.0617
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0676 0.3877 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0144 0.0649 0.5
Echinococcus granulosus acylamino acid releasing enzyme 0.0144 0.0649 0.0617
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0676 0.3877 0.3841
Echinococcus multilocularis acylamino acid releasing enzyme 0.0144 0.0649 0.0617
Plasmodium falciparum peptidase, putative 0.0144 0.0649 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0144 0.0649 0.0617
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0676 0.3877 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1685 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0676 0.3877 1
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.0649 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0144 0.0649 0.0649
Echinococcus multilocularis prolyl endopeptidase 0.0144 0.0649 0.0617
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1685 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0144 0.0649 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0144 0.0649 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0144 0.0649 0.0594
Mycobacterium tuberculosis Probable peptidase 0.0144 0.0649 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1685 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0676 0.3877 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0144 0.0649 0.0594
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.0034 0.0034
Brugia malayi hypothetical protein 0.0467 0.261 0.2585
Entamoeba histolytica prolyl oligopeptidase family protein 0.0144 0.0649 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0144 0.0649 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0144 0.0649 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0144 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0649 0.0649
Loa Loa (eye worm) hypothetical protein 0.0467 0.261 0.261
Entamoeba histolytica hypothetical protein, conserved 0.0144 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0649 0.0649
Brugia malayi prolyl oligopeptidase family protein 0.0144 0.0649 0.0617
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0144 0.0649 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0144 0.0649 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0144 0.0649 0.0617
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0144 0.0649 0.0594
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0676 0.3877 0.3856
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1685 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0612 0.3485 1
Plasmodium vivax hypothetical protein, conserved 0.0144 0.0649 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) mM Reversible inhibition of Human AchE ChEMBL. 3746817
kn (binding) M-1 min-1 Bimolecular rate constant (kn) for reaction of the anionic (oximate) with 7.5 x 10 e-4 M acetylthiocholine (AcSCh) in 0.1 M phosphate buffer ChEMBL. 3746817

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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