Detailed information for compound 60034

Basic information

Technical information
  • TDR Targets ID: 60034
  • Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylp yrrolidine-2-carbonyl]amino]-3-[4-(2-methoxye thoxy)phenyl]propanoic acid
  • MW: 545.433 | Formula: C23H26Cl2N2O7S
  • H donors: 2 H acceptors: 5 LogP: 3.6 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(c1)Cl
  • InChi: 1S/C23H26Cl2N2O7S/c1-33-9-10-34-18-6-4-15(5-7-18)11-20(23(29)30)26-22(28)21-3-2-8-27(21)35(31,32)19-13-16(24)12-17(25)14-19/h4-7,12-14,20-21H,2-3,8-11H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m0/s1
  • InChiKey: DLLGQRYZARKEBS-SFTDATJTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid
  • (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]carbonylamino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid
  • (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylprolyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propionic acid
  • (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References
Homo sapiens integrin, beta 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
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) hypothetical protein 0.0546 0.3777 0.5168
Entamoeba histolytica protein kinase, putative 0.0213 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Echinococcus multilocularis serine threonine protein kinase 0.0945 0.8297 0.8297
Schistosoma mansoni integrin beta subunit 0.049 0.314 0.314
Loa Loa (eye worm) hypothetical protein 0.0708 0.5605 0.767
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0525 0.3538 0.4842
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.0708 0.5605 0.5605
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0697 0.548 0.7499
Echinococcus multilocularis protein kinase c iota type 0.0363 0.1703 0.1703
Brugia malayi protein kinase C II. 0.0525 0.3538 0.4629
Entamoeba histolytica protein kinase, putative 0.0213 0 0.5
Echinococcus granulosus protein kinase c iota type 0.0363 0.1703 0.1703
Schistosoma mansoni serine/threonine protein kinase 0.0525 0.3538 0.3538
Schistosoma mansoni serine/threonine protein kinase 0.1096 1 1
Loa Loa (eye worm) hypothetical protein 0.0858 0.7308 1
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0546 0.3777 0.5168
Trypanosoma brucei rac serine-threonine kinase, putative 0.0213 0 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0708 0.5605 0.5605
Echinococcus granulosus protein kinase c epsilon type 0.0525 0.3538 0.3538
Schistosoma mansoni atypical protein kinase C 0.0363 0.1703 0.1703
Onchocerca volvulus 0.0546 0.3777 0.5
Echinococcus multilocularis integrin beta 2 0.0616 0.4572 0.4572
Echinococcus granulosus protein kinase C gamma type 0.0945 0.8297 0.8297
Brugia malayi Protein kinase c protein 2 0.0888 0.7643 1
Loa Loa (eye worm) hypothetical protein 0.0759 0.6186 0.8464
Schistosoma mansoni serine/threonine protein kinase 0.1096 1 1
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.035 0.1552 0.1552
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1096 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0525 0.3538 0.3538
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0737 0.594 0.8129
Echinococcus granulosus RNA directed DNA polymerase 0.0708 0.5605 0.5605
Entamoeba histolytica protein kinase, putative 0.0213 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Loa Loa (eye worm) integrin beta-2 0.0714 0.5682 0.7775
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Toxoplasma gondii AGC kinase 0.0213 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0714 0.5682 0.7434
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5
Entamoeba histolytica protein kinase, putative 0.0213 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0546 0.3777 0.5168
Echinococcus granulosus integrin beta 2 0.0616 0.4572 0.4572
Trichomonas vaginalis AGC family protein kinase 0.0213 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.28 nM Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]-VCAM-Ig to a suspension of Jurkat cells (a human T cell line alpha4-beta1-beta7) ChEMBL. 11755344
IC50 (binding) = 0.28 nM Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]-VCAM-Ig to a suspension of Jurkat cells (a human T cell line alpha4-beta1-beta7) ChEMBL. 11755344
IC50 (binding) = 62.5 nM Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 cells (a human B cell line alpha4-beta1-beta7+) ChEMBL. 11755344
IC50 (binding) = 62.5 nM Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 cells (a human B cell line alpha4-beta1-beta7+) ChEMBL. 11755344

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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