Detailed information for compound 269866

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.224 | Formula: C19H17BrCl2N2O5S
  • H donors: 2 H acceptors: 5 LogP: 3.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@H](c1ccc(cc1)Br)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(c1)Cl
  • InChi: 1S/C19H17BrCl2N2O5S/c20-12-3-1-11(2-4-12)16(10-18(25)26)23-19(27)17-5-6-24(17)30(28,29)15-8-13(21)7-14(22)9-15/h1-4,7-9,16-17H,5-6,10H2,(H,23,27)(H,25,26)/t16-,17+/m1/s1
  • InChiKey: MZVLJIIBEREKBQ-SJORKVTESA-N  

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin beta subunit 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
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
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
Schistosoma japonicum ko:K06464 integrin beta 2, putative 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

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 tyrosine kinase 0.0169 0.2212 0.2212
Echinococcus multilocularis insulin receptor 0.0169 0.2212 0.2212
Mycobacterium ulcerans hypothetical protein 0.0078 0.0341 0.0468
Leishmania major uracil-DNA-glycosylase, putative 0.0149 0.1801 1
Echinococcus granulosus integrin beta 2 0.028 0.4504 0.4504
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0417 0.7327 1
Schistosoma mansoni tyrosine kinase 0.0404 0.7058 0.7058
Brugia malayi Protein kinase domain containing protein 0.0169 0.2212 0.0502
Trypanosoma cruzi uracil-DNA glycosylase 0.0149 0.1801 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0169 0.2212 0.0502
Schistosoma mansoni G/t mismatch-specific thymine DNA glycosylase 0.0064 0.0036 0.0036
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0415 0.7284 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0078 0.0341 0.0466
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0404 0.7058 0.7058
Schistosoma mansoni tyrosine kinase 0.0402 0.7022 0.7022
Echinococcus multilocularis uracil DNA glycosylase 0.0149 0.1801 0.1801
Schistosoma mansoni tyrosine kinase 0.0169 0.2212 0.2212
Mycobacterium tuberculosis Probable uracil DNA glycosylase, UdgB 0.0064 0.0036 0.005
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.6527 0.5765
Loa Loa (eye worm) TK/EGFR protein kinase 0.0546 1 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0417 0.7327 1
Mycobacterium ulcerans glycosylase 0.0064 0.0036 0.005
Schistosoma mansoni tyrosine kinase 0.0546 1 1
Mycobacterium ulcerans uracil-DNA glycosylase 0.0149 0.1801 0.2472
Echinococcus granulosus epidermal growth factor receptor 0.0404 0.7058 0.7058
Plasmodium falciparum uracil-DNA glycosylase 0.0149 0.1801 0.5
Echinococcus multilocularis integrin beta 2 0.028 0.4504 0.4504
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0415 0.7284 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.6527 0.5765
Mycobacterium ulcerans hypothetical protein 0.0064 0.0036 0.005
Entamoeba histolytica uracil-DNA glycosylase, putative 0.0149 0.1801 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0169 0.2212 0.2212
Echinococcus multilocularis epidermal growth factor receptor 0.0404 0.7058 0.7058
Echinococcus granulosus tumor protein p63 0.0345 0.5836 0.5836
Mycobacterium leprae PROBABLE URACIL-DNA GLYCOSYLASE UNG (UDG) 0.0149 0.1801 0.242
Schistosoma mansoni tyrosine kinase 0.0402 0.7022 0.7022
Toxoplasma gondii uracil-DNA glycosylase 0.0149 0.1801 1
Echinococcus granulosus insulin receptor 0.0169 0.2212 0.2212
Plasmodium vivax uracil-DNA glycosylase, putative 0.0149 0.1801 0.5
Schistosoma mansoni tyrosine kinase 0.0404 0.7058 0.7058
Echinococcus granulosus uracil DNA glycosylase 0.0149 0.1801 0.1801
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0415 0.7284 1
Trypanosoma brucei uracil-DNA glycosylase, putative 0.0149 0.1801 0.5
Mycobacterium tuberculosis Probable uracil-DNA glycosylase Ung (UDG) 0.0085 0.0486 0.0663
Trichomonas vaginalis uracil DNA glycosylase, putative 0.0149 0.1801 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0417 0.7327 1
Schistosoma mansoni uracil-DNA glycosylase 0.0149 0.1801 0.1801
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0169 0.2212 0.2212
Echinococcus multilocularis 0.0334 0.561 0.561
Schistosoma mansoni integrin beta subunit 0.0223 0.3318 0.3318
Echinococcus multilocularis tumor protein p63 0.0345 0.5836 0.5836
Echinococcus granulosus epidermal growth factor receptor 0.0546 1 1
Mycobacterium ulcerans error-prone DNA polymerase 0.0415 0.7284 1
Echinococcus multilocularis epidermal growth factor receptor 0.0546 1 1
Schistosoma mansoni tyrosine kinase 0.0402 0.7022 0.7022
Treponema pallidum DNA polymerase III subunit alpha 0.0415 0.7284 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 nM Inhibitory activity against alpha4 beta1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand ChEMBL. 11844683
IC50 (binding) = 2.1 nM Inhibitory activity against alpha4 beta1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand ChEMBL. 11844683

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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