Detailed information for compound 987570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.395 | Formula: C25H25BrN4O3
  • H donors: 2 H acceptors: 5 LogP: 5.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NC1=C(Br)C(=O)C21CCCCC2)Cc1ccc(cc1)n1c(C)nc2c1nccc2
  • InChi: 1S/C25H25BrN4O3/c1-15-28-18-6-5-13-27-23(18)30(15)17-9-7-16(8-10-17)14-19(24(32)33)29-21-20(26)22(31)25(21)11-3-2-4-12-25/h5-10,13,19,29H,2-4,11-12,14H2,1H3,(H,32,33)/t19-/m0/s1
  • InChiKey: QGBXCDHCSWUMCT-IBGZPJMESA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin alpha-4 Get druggable targets OG5_133980 All targets in OG5_133980

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
Brugia malayi POT family protein 0.0164 0.2563 0.4706
Loa Loa (eye worm) POT family protein 0.0164 0.2563 0.6391
Echinococcus multilocularis integrin alpha ps 0.011 0.1276 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.011 0.1276 0.3182
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.4011 1
Schistosoma mansoni integrin alpha 0.011 0.1276 0.1276
Echinococcus multilocularis integrin alpha ps 0.011 0.1276 0.5
Echinococcus granulosus integrin alpha ps 0.011 0.1276 0.5
Brugia malayi follicle stimulating hormone receptor 0.0224 0.4011 1
Schistosoma mansoni integrin alpha-ps 0.011 0.1276 0.1276

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 570 nM Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry ChEMBL. 18539454

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.