Detailed information for compound 1085142

Basic information

Technical information
  • TDR Targets ID: 1085142
  • Name: N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylide ne)-4-piperidin-1-ylsulfonylbenzamide
  • MW: 449.974 | Formula: C20H20ClN3O3S2
  • H donors: 0 H acceptors: 3 LogP: 4.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)sc(=NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1)n2C
  • InChi: 1S/C20H20ClN3O3S2/c1-23-17-10-7-15(21)13-18(17)28-20(23)22-19(25)14-5-8-16(9-6-14)29(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3
  • InChiKey: QHAVDMJGMXDOPO-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-(1-piperidylsulfonyl)benzamide
  • N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidinosulfonyl-benzamide
  • N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonyl-benzamide
  • Oprea1_404689

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
Plasmodium vivax PST-A protein 0.00878945 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00878945 0.5 0.5
Mycobacterium ulcerans lysophospholipase 0.00878945 0.5 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.00878945 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00878945 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.00878945 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00878945 0.5 0.5
Leishmania major monoglyceride lipase, putative 0.00878945 0.5 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.00878945 0.5 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.00878945 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.00878945 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00878945 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.00878945 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00878945 0.5 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.00878945 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.00878945 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00878945 0.5 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.00878945 0.5 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.00878945 0.5 0.5
Plasmodium falciparum esterase, putative 0.00878945 0.5 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.00878945 0.5 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.00878945 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.00878945 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.02673 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 1.25 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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