Detailed information for compound 59338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.313 | Formula: C21H20Cl2N4O5
  • H donors: 2 H acceptors: 5 LogP: 5.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1nc(nc(n1)OC)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1c(Cl)cccc1Cl
  • InChi: 1S/C21H20Cl2N4O5/c1-30-20-25-19(26-21(27-20)31-2)24-17(18(28)29)10-12-6-8-13(9-7-12)32-11-14-15(22)4-3-5-16(14)23/h3-9,17H,10-11H2,1-2H3,(H,28,29)(H,24,25,26,27)/t17-/m0/s1
  • InChiKey: VHILBYGHIRHZFV-KRWDZBQOSA-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, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Integrin beta-PS precursor, putative 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
Echinococcus granulosus integrin beta 2 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
Schistosoma mansoni integrin alpha-4 Get druggable targets OG5_133980 All targets in OG5_133980
Schistosoma japonicum Integrin beta-3 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha 3 integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) 1032 aa 873 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni integrin alpha-4 0.0472 0.0272 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.938 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.2648 0.2648 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.938 1 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.017 0.5
Echinococcus multilocularis thymidine phosphorylase 0.938 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.017 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Inhibition of Very late antigen 4 (VLA-4) binding in Jurkat cell adhesion assay (not determined) ChEMBL. 12039569
IC50 (binding) 0 nM Inhibition of Very late antigen 4 (VLA-4) binding in Jurkat cell adhesion assay (not determined) ChEMBL. 12039569
IC50 (binding) = 1500 nM Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay. ChEMBL. 12039569
IC50 (binding) = 1500 nM Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay. ChEMBL. 12039569
k (ADMET) = 2.2 hr-1 Compound was evaluated for rate of clearance by using IPRL (Isolated Perfused Rat Liver) ChEMBL. 12039569

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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