Detailed information for compound 222499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.525 | Formula: C29H25N3O6
  • H donors: 2 H acceptors: 6 LogP: 2.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
  • InChi: 1S/C29H25N3O6/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)26(34)30-23(29(37)38)16-18-10-12-20(13-11-18)32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,23-24H,14-17H2,(H,30,34)(H,37,38)/t23-,24-/m0/s1
  • InChiKey: QVXKEVCSWQRIDQ-ZEQRLZLVSA-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 japonicum ko:K06464 integrin beta 2, putative 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
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
Echinococcus granulosus 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
Loa Loa (eye worm) 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

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
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.1007 0.0868 0.0809
Onchocerca volvulus 0.9259 1 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.1007 0.0868 0.0809
Loa Loa (eye worm) hypothetical protein 0.9259 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.1007 0.0868 0.0809
Loa Loa (eye worm) hypothetical protein 0.1007 0.0868 0.0708
Echinococcus granulosus translocator protein 0.9259 1 1
Schistosoma mansoni voltage-gated cation channel 0.1007 0.0868 0.0868
Loa Loa (eye worm) hypothetical protein 0.9259 1 1
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.9259 1 1
Mycobacterium ulcerans tryptophan-rich sensory protein 0.9259 1 0.5
Echinococcus granulosus microtubule associated protein 2 0.068 0.0506 0.0445
Onchocerca volvulus 0.9259 1 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.1007 0.0868 0.0809
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.1007 0.0868 0.0809
Loa Loa (eye worm) hypothetical protein 0.9259 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.1007 0.0868 0.0809
Loa Loa (eye worm) calcium channel 0.1007 0.0868 0.0708
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.1007 0.0868 0.0708
Echinococcus multilocularis voltage dependent calcium channel 0.1007 0.0868 0.0809
Echinococcus multilocularis voltage dependent calcium channel 0.1007 0.0868 0.0809
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.1007 0.0868 0.0809
Schistosoma mansoni microtubule-associated protein tau 0.068 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.9259 1 1
Onchocerca volvulus 0.9259 1 0.5
Echinococcus multilocularis translocator protein 0.9259 1 1
Echinococcus multilocularis microtubule associated protein 2 0.068 0.0506 0.0445
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.1007 0.0868 0.0868
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.1007 0.0868 0.0868
Brugia malayi hypothetical protein 0.3738 0.3891 0.3784
Onchocerca volvulus 0.9259 1 0.5
Echinococcus granulosus voltage dependent calcium channel 0.1007 0.0868 0.0809

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 nM Inihibition of human VCAM binding to VLA-4 of Ramos cells in ELISA ChEMBL. 11140722
IC50 (binding) = 0.52 nM Inihibition of human VCAM binding to VLA-4 of Ramos cells in ELISA ChEMBL. 11140722
IC50 (binding) = 20 nM Inhibition of human VCAM and Ramos cell VLA-4 interaction ChEMBL. 11140722
IC50 (binding) = 20 nM Inhibition of human VCAM and Ramos cell VLA-4 interaction ChEMBL. 11140722

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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