Detailed information for compound 1834024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.65 | Formula: C32H35N5O6
  • H donors: 5 H acceptors: 6 LogP: 2.03 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)CC(=O)N1CC[C@@H](C1)C(=O)NCc1ccc(cc1)NC(=O)Nc1ccccc1C)Cc1ccccc1
  • InChi: 1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(40)24-15-16-37(20-24)29(39)18-27(31(41)42)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,40)(H,35,38)(H,41,42)(H2,34,36,43)/t24-,27-/m0/s1
  • InChiKey: BRGYYPBOMLRWHG-IGKIAQTJSA-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

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
Echinococcus granulosus 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
Loa Loa (eye worm) 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 japonicum Integrin beta-PS 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
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
Brugia malayi hypothetical protein 0.0057 0.105 0.105
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.2871 0.2871
Echinococcus granulosus integrin beta 2 0.028 0.7265 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.2871 0.2871
Brugia malayi MH2 domain containing protein 0.0123 0.2871 0.2871
Brugia malayi Kelch motif family protein 0.0057 0.105 0.105
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.105 0.105
Echinococcus multilocularis integrin beta 2 0.028 0.7265 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.105 0.105
Schistosoma mansoni integrin beta subunit 0.0223 0.5661 1

Activities

Activity type Activity value Assay description Source Reference
Drug degradation (ADMET) < 5 % Drug degradation in 100% mouse serum after 120 mins ChEMBL. 24412498
IC50 (binding) = 93 nM Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1 ChEMBL. 24412498
IC50 (binding) = 290 nM Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay ChEMBL. 24412498
IC50 (binding) > 100000 nM Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin ChEMBL. 24412498
Ki (binding) = 180 nM Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay ChEMBL. 24412498

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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