Detailed information for compound 972043

Basic information

Technical information
  • TDR Targets ID: 972043
  • Name: (2R)-3-methyl-2-[[4-[4-[[4-(pyrrolidine-1-car bonyl)phenoxy]methyl]phenyl]phenyl]sulfonylam ino]butanoic acid
  • MW: 536.639 | Formula: C29H32N2O6S
  • H donors: 2 H acceptors: 5 LogP: 4.89 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC([C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)COc1ccc(cc1)C(=O)N1CCCC1)C
  • InChi: 1S/C29H32N2O6S/c1-20(2)27(29(33)34)30-38(35,36)26-15-11-23(12-16-26)22-7-5-21(6-8-22)19-37-25-13-9-24(10-14-25)28(32)31-17-3-4-18-31/h5-16,20,27,30H,3-4,17-19H2,1-2H3,(H,33,34)/t27-/m1/s1
  • InChiKey: VPUXSDTXLAEHRM-HHHXNRCGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-3-methyl-2-[[4-[4-[[4-(oxo-1-pyrrolidinylmethyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
  • (2R)-3-methyl-2-[[4-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butyric acid
  • (2R)-3-methyl-2-[[4-[4-[(4-pyrrolidin-1-ylcarbonylphenoxy)methyl]phenyl]phenyl]sulfonylamino]butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
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 falciparum RAC-beta serine/threonine protein kinase 0.0048 0.2817 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0077 0.6247 0.5
Trichomonas vaginalis AGC family protein kinase 0.0025 0.0063 0.0101
Echinococcus granulosus Glutaredoxin protein 5 0.0048 0.2754 0.8113
Loa Loa (eye worm) hypothetical protein 0.0031 0.0821 0.0763
Toxoplasma gondii AGC kinase 0.0073 0.5684 0.5
Brugia malayi hypothetical protein 0.0031 0.0821 0.0763
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0048 0.2754 0.8113
Entamoeba histolytica PH domain containing protein kinase, putative 0.0053 0.338 0.5363
Brugia malayi Protein kinase domain containing protein 0.0077 0.6247 0.6223
Entamoeba histolytica protein kinase, putative 0.0073 0.5684 0.909
Giardia lamblia Kinase, AGC PKA 0.0048 0.2817 0.5
Echinococcus granulosus adam 0.0031 0.0821 0.2285
Echinococcus multilocularis nervana 2 0.0048 0.2754 0.8113
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0046 0.2507 0.7369
Trypanosoma cruzi Protein kinase B 0.0053 0.338 1
Trichomonas vaginalis AGC family protein kinase 0.0025 0.0063 0.0101
Entamoeba histolytica PH domain containing protein kinase, putative 0.0053 0.338 0.5363
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0048 0.2817 0.8303
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0048 0.2817 0.5
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0031 0.0821 0.2285
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0048 0.2817 0.8303
Loa Loa (eye worm) hypothetical protein 0.0109 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0048 0.2754 0.8113
Echinococcus granulosus serine threonine protein kinase nrc 0.0048 0.2817 0.8303
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Trichomonas vaginalis AGC family protein kinase 0.003 0.0626 0.1002
Schistosoma mansoni serine/threonine-protein kinase 0.0053 0.338 1
Echinococcus multilocularis nervana 2 0.0048 0.2754 0.8113
Echinococcus multilocularis rac serine:threonine kinase 0.0053 0.338 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0048 0.2754 0.8113
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0046 0.2507 0.7369
Onchocerca volvulus Papilin homolog 0.0035 0.1195 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0053 0.338 1
Echinococcus granulosus nervana 2 0.0048 0.2754 0.8113
Loa Loa (eye worm) hypothetical protein 0.0035 0.1195 0.1139
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Brugia malayi angiogenesis inhibito 0.0034 0.1079 0.1022
Entamoeba histolytica protein kinase, putative 0.0077 0.6247 1
Echinococcus granulosus serine/threonine protein kinase 0.0053 0.338 1
Brugia malayi ADAMTS-like protease 0.0034 0.1079 0.1022
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0053 0.338 1
Echinococcus granulosus nervana 2 0.0048 0.2754 0.8113
Echinococcus multilocularis adam 0.0031 0.0821 0.2285
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0073 0.5684 0.5657
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0073 0.5684 0.5657
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0046 0.2507 0.7369
Entamoeba histolytica protein kinase 2, putative 0.0048 0.2817 0.4453
Trichomonas vaginalis AGC family protein kinase 0.0025 0.0063 0.0101
Entamoeba histolytica protein kinase, putative 0.0077 0.6247 1
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Trichomonas vaginalis AGC family protein kinase 0.0077 0.6247 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0077 0.6247 0.6223

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.9 uM Inhibition of aggrecanase1 ChEMBL. 19329309

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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