Detailed information for compound 932041

Basic information

Technical information
  • TDR Targets ID: 932041
  • Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1 ,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl ]methanesulfonamide; 2,2,2-trifluoroacetic ac id
  • MW: 562.539 | Formula: C21H21F3N4O7S2
  • H donors: 4 H acceptors: 8 LogP: 1.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.O=C1C[C@H](S(=O)(=O)N1)c1ccc(cc1)C[C@@H](c1nc2c([nH]1)cccc2)NS(=O)(=O)C
  • InChi: 1S/C19H20N4O5S2.C2HF3O2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28;3-2(4,5)1(6)7/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24);(H,6,7)/t16-,17-;/m0./s1
  • InChiKey: OHQNGRUNZKQPFI-QJHJCNPRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-triketo-1,2-thiazolidin-5-yl]phenyl]ethyl]methanesulfonamide; 2,2,2-trifluoroacetic acid
  • N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]methanesulfonamide; 2,2,2-trifluoroethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
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) protein-tyrosine phosphatase 0.0423 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2288 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2288 1 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.2288 1 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.2288 1 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.2288 1 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.2288 1 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.2288 1 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0423 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 590 nM Inhibition of PTP1B by pNPP assay ChEMBL. 16789735

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.

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