Detailed information for compound 1552909

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.474 | Formula: C21H21N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1noc(c1)C1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccccc1
  • InChi: 1S/C21H21N3O4S/c25-21(22-16-9-3-1-4-10-16)18-15-20(28-23-18)19-13-7-8-14-24(19)29(26,27)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2,(H,22,25)
  • InChiKey: XVOUUGMYXRCBNZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Toxoplasma gondii hypothetical protein 0.0043 0.028 0.0936
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0043 0.028 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.028 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0181 0.2993 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0043 0.028 0.028
Toxoplasma gondii prolyl endopeptidase 0.0043 0.028 0.0936
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0181 0.2993 0.2993
Schistosoma mansoni hypothetical protein 0.0302 0.5384 0.5384
Brugia malayi prolyl oligopeptidase family protein 0.0181 0.2993 0.2993
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0538 1 1
Mycobacterium tuberculosis Probable peptidase 0.0043 0.028 0.5
Echinococcus granulosus snurportin 1 0.0302 0.5384 0.5384
Echinococcus granulosus acylamino acid releasing enzyme 0.0043 0.028 0.028
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0302 0.5384 0.5384
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0538 1 1
Brugia malayi RNA, U transporter 1 0.0081 0.1026 0.1026
Brugia malayi prolyl oligopeptidase family protein 0.0043 0.028 0.028
Entamoeba histolytica prolyl oligopeptidase family protein 0.0043 0.028 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0043 0.028 0.028
Brugia malayi hypothetical protein 0.0138 0.2156 0.2156
Loa Loa (eye worm) prolyl oligopeptidase 0.0538 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0043 0.028 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0043 0.028 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0043 0.028 0.028
Entamoeba histolytica hypothetical protein, conserved 0.0043 0.028 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0043 0.028 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0538 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0043 0.028 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0043 0.028 0.028
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0043 0.028 0.028
Trypanosoma brucei oligopeptidase b 0.0043 0.028 0.0936
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0181 0.2993 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.028 0.028
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0181 0.2993 1
Trypanosoma brucei prolyl endopeptidase 0.0043 0.028 0.0936
Giardia lamblia Alanyl dipeptidyl peptidase 0.0043 0.028 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0043 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0043 0.028 0.028
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0538 1 1
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0043 0.028 0.0936
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0181 0.2993 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0181 0.2993 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0043 0.028 0.5
Plasmodium falciparum peptidase, putative 0.0043 0.028 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0043 0.028 0.0936
Loa Loa (eye worm) hypothetical protein 0.0043 0.028 0.028
Entamoeba histolytica prolyl oligopeptidase family protein 0.0043 0.028 0.5
Loa Loa (eye worm) hypothetical protein 0.0138 0.2156 0.2156
Echinococcus granulosus prolyl endopeptidase 0.0043 0.028 0.028
Trypanosoma brucei prolyl oligopeptidase, putative 0.0043 0.028 0.0936
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0043 0.028 0.028
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0043 0.028 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0181 0.2993 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0043 0.028 0.028
Plasmodium vivax hypothetical protein, conserved 0.0043 0.028 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0181 0.2993 0.2993
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0043 0.028 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0043 0.028 0.5
Echinococcus multilocularis snurportin 1 0.0302 0.5384 0.5384
Echinococcus multilocularis prolyl endopeptidase 0.0043 0.028 0.028
Echinococcus granulosus Dipeptidyl peptidase 9 0.0181 0.2993 0.2993
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0043 0.028 0.0936

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.