Detailed information for compound 114284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.546 | Formula: C28H29N3O7
  • H donors: 2 H acceptors: 5 LogP: 4.9 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1c1ccc(cc1)[N+](=O)[O-])OC
  • InChi: 1S/C28H29N3O7/c1-37-24-6-3-7-25(38-2)26(24)19-10-8-18(9-11-19)17-22(28(33)34)29-27(32)23-5-4-16-30(23)20-12-14-21(15-13-20)31(35)36/h3,6-15,22-23H,4-5,16-17H2,1-2H3,(H,29,32)(H,33,34)/t22-,23-/m0/s1
  • InChiKey: AAQGLFLATBVJPM-GOTSBHOMSA-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 7 Starlite/ChEMBL References
Homo sapiens integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) References
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
Echinococcus multilocularis integrin beta 2 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
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
Schistosoma japonicum Integrin beta-3 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
Schistosoma mansoni integrin alpha-4 Get druggable targets OG5_133980 All targets in OG5_133980
Schistosoma japonicum Integrin beta-PS precursor, 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

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
Echinococcus multilocularis integrin beta 2 0.0616 0.7594 1
Schistosoma mansoni integrin beta subunit 0.049 0.4491 1
Loa Loa (eye worm) integrin beta-2 0.0714 1 0.5
Schistosoma mansoni integrin alpha-4 0.0472 0.4051 0.902
Echinococcus granulosus integrin beta 2 0.0616 0.7594 1

Activities

Activity type Activity value Assay description Source Reference
Clp (ADMET) > 100 ml min-1 kg-1 Plasma clearance rate of the compound was determined in Sprague-Dawley rats ChEMBL. 12127538
F (ADMET) < 1 % Oral bioavailability in rat (Sprague-Dawley) (dose 1 mg/kg i.v.) ChEMBL. 12127538
IC50 (binding) = 1.1 nM Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells ChEMBL. 12127538
IC50 (binding) = 1.1 nM Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells ChEMBL. 12127538
IC50 (binding) = 17.1 nM Inhibition of [125I]-MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells ChEMBL. 12127538
IC50 (binding) = 17.1 nM Inhibition of [125I]-MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells ChEMBL. 12127538
T1/2 (ADMET) = 1.4 hr Plasma half-life was determined in Sprague-Dawley rats after 0-8 hr of administration ChEMBL. 12127538

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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