Detailed information for compound 1021646

Basic information

Technical information
  • TDR Targets ID: 1021646
  • Name: N-[3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)met hylidene]-1,3-benzothiazol-6-yl]acetamide
  • MW: 390.521 | Formula: C23H24N3OS+
  • H donors: 1 H acceptors: 1 LogP: 4.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1/c(=C/c2ccc3c([n+]2CC)cccc3)/sc2c1ccc(c2)NC(=O)C
  • InChi: 1S/C23H23N3OS/c1-4-25-19(12-10-17-8-6-7-9-20(17)25)15-23-26(5-2)21-13-11-18(24-16(3)27)14-22(21)28-23/h6-15H,4-5H2,1-3H3/p+1
  • InChiKey: IYYRYYPASVADAQ-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-6-yl]acetamide
  • N-[3-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methylene]-1,3-benzothiazol-6-yl]acetamide
  • N-[3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]ethanamide
  • ChemDiv3_000654
  • EU-0001761

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 serine peptidase, Clan SC, Family S9B 0.0112504 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0341224 0.162905 0.463809
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0341224 0.162905 0.463809
Loa Loa (eye worm) prolyl oligopeptidase 0.0341224 0.162905 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0112504 0 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0112504 0 0.5
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.151652 1 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0112504 0 0.5
Mycobacterium ulcerans transcriptional regulator 0.151652 1 0.5
Mycobacterium ulcerans AcrR family transcriptional regulator 0.151652 1 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0112504 0 0.5
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.151652 1 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.060564 0.351233 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0341224 0.162905 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.060564 0.351233 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.060564 0.351233 1
Mycobacterium ulcerans TetR family transcriptional regulator 0.151652 1 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0341224 0.162905 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0341224 0.162905 0.463809
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0112504 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.0708 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.1118 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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