Detailed information for compound 1729904

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.944 | Formula: C25H26ClN3O5
  • H donors: 2 H acceptors: 5 LogP: 3.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1c(C)n(C)c(=O)n(c1=O)C)Cl
  • InChi: 1S/C25H26ClN3O5/c1-5-16-7-6-8-18(26)21(16)22(30)27-19(24(32)33)13-15-9-11-17(12-10-15)20-14(2)28(3)25(34)29(4)23(20)31/h6-12,19H,5,13H2,1-4H3,(H,27,30)(H,32,33)/t19-/m0/s1
  • InChiKey: YJBJPRUILPSVFT-IBGZPJMESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma japonicum ko:K06464 integrin beta 2, 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-3 precursor, 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
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 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
Schistosoma japonicum Integrin beta-PS precursor, putative 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
Schistosoma mansoni integrin beta subunit 0.049 0.0887 0.0825
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0257 0.0067 0.5
Echinococcus granulosus integrin beta 2 0.0616 0.1331 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0257 0.0067 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0257 0.0067 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0257 0.0067 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0714 0.1676 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0257 0.0067 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0257 0.0067 0.5
Echinococcus multilocularis integrin beta 2 0.0616 0.1331 1
Onchocerca volvulus Putative fad oxidoreductase 0.0257 0.0067 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0257 0.0067 0.5
Toxoplasma gondii hypothetical protein 0.0257 0.0067 0.5
Loa Loa (eye worm) integrin beta-2 0.0714 0.1676 0.1619
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0257 0.0067 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0257 0.0067 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.2825 0.9097 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0257 0.0067 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0257 0.0067 0.5
Leishmania major hypothetical protein, conserved 0.0257 0.0067 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0257 0.0067 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0257 0.0067 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0257 0.0067 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0257 0.0067 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0257 0.0067 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0257 0.0067 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0257 0.0067 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0257 0.0067 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0257 0.0067 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0257 0.0067 0.5
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0257 0.0067 0.5
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0257 0.0067 0.0074
Leishmania major hypothetical protein, conserved 0.0257 0.0067 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 87 nM Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM ChEMBL. 23312474
IC50 (binding) = 151 nM Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM ChEMBL. 23312474

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.