Detailed information for compound 58248

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.532 | Formula: C24H31N5O7
  • H donors: 6 H acceptors: 8 LogP: 0.39 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CC(=O)O)NC(=O)c1ncc2c(c1)cccc2)C
  • InChi: 1S/C24H31N5O7/c1-12(2)8-17(27-22(34)16-9-14-6-4-5-7-15(14)11-26-16)23(35)28-18(10-19(31)32)24(36)29-20(13(3)30)21(25)33/h4-7,9,11-13,17-18,20,30H,8,10H2,1-3H3,(H2,25,33)(H,27,34)(H,28,35)(H,29,36)(H,31,32)/t13-,17+,18+,20+/m1/s1
  • InChiKey: GOLYEGCKLDWVDE-SBFOQGNTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.074 0.5427 0.5427
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0383 0.2032 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1221 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0383 0.2032 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0691 0.4954 0.4954
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1221 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0383 0.2032 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0383 0.2032 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0265 0.0908 0.5
Onchocerca volvulus 0.0823 0.6217 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0383 0.2032 0.2032
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0383 0.2032 0.5
Brugia malayi Protein-tyrosine phosphatase 0.0943 0.736 0.6687
Loa Loa (eye worm) hypothetical protein 0.0774 0.5744 0.5744
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0383 0.2032 0.5
Loa Loa (eye worm) hypothetical protein 0.0894 0.6888 0.6888
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0383 0.2032 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0383 0.2032 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0691 0.4954 0.4954
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1221 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0383 0.2032 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1221 1 1
Loa Loa (eye worm) hypothetical protein 0.0774 0.5744 0.5744
Loa Loa (eye worm) hypothetical protein 0.0774 0.5744 0.5744
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0383 0.2032 0.5

Activities

Activity type Activity value Assay description Source Reference
Adhesion (functional) = 10 % In vitro inhibition of 38-beta7 (alpha4-beta7) cell adhesion to mucosal addressin cell adhesion molecule-1. ChEMBL. 14667228
Adhesion (functional) = 10 % In vitro inhibition of Jurkat cell (alpha4-beta1) cell adhesion to vascular cell adhesion molecule-1. ChEMBL. 14667228
Adhesion (functional) = 10 % In vitro inhibition of Jurkat cell (alpha4-beta1) cell adhesion to vascular cell adhesion molecule-1. ChEMBL. 14667228
IC50 (binding) = 3.1 uM In vitro inhibition of RPMI 8866 cell adhesion to human MAdCAM-1 IgG chimera. ChEMBL. 9873398
IC50 (functional) = 280 uM Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined ChEMBL. 14667228
IC50 (functional) = 280 uM Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined ChEMBL. 14667228
IC50 (binding) = 465 uM Inhibition of alpha4-beta7/MAdCAM interactions ChEMBL. 11472212
IC50 (binding) = 465 uM Inhibition of alpha4-beta7/MAdCAM interactions ChEMBL. 11472212

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

3 literature references were collected for this gene.

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