Detailed information for compound 66067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.616 | Formula: C29H33N7O5
  • H donors: 4 H acceptors: 5 LogP: 3.01 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)Cn1cc(C)c(nc1=O)N1CCC(CC1)CNc1nc2c([nH]1)cccc2)OCc1ccccc1
  • InChi: 1S/C29H33N7O5/c1-19-16-36(17-24(26(37)38)33-29(40)41-18-21-7-3-2-4-8-21)28(39)34-25(19)35-13-11-20(12-14-35)15-30-27-31-22-9-5-6-10-23(22)32-27/h2-10,16,20,24H,11-15,17-18H2,1H3,(H,33,40)(H,37,38)(H2,30,31,32)/t24-/m0/s1
  • InChiKey: DTNKZZXZAPCYPT-DEOSSOPVSA-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 5 Starlite/ChEMBL References
Homo sapiens integrin, alpha V References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) integrin beta-2 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 japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha ps integrin, alpha V 1002 aa 908 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Integrin alpha pat-2 precursor 0.0369 0.2698 0.1672
Loa Loa (eye worm) hypothetical protein 0.029 0.1405 0.1405
Loa Loa (eye worm) integrin beta-2 0.0817 1 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0492 0.4695 0.6552
Brugia malayi Raf kinase 0.0475 0.4416 0.3631
Schistosoma mansoni serine/threonine protein kinase 0.0492 0.4695 1
Echinococcus multilocularis integrin beta 2 0.0602 0.6486 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0446 0.3952 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0569 0.5956 0.5956
Echinococcus granulosus integrin beta 2 0.0602 0.6486 1
Loa Loa (eye worm) raf kinase 0.049 0.4656 0.4656
Loa Loa (eye worm) hypothetical protein 0.0279 0.1232 0.1232
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0279 0.1224 0.1224
Schistosoma mansoni integrin beta subunit 0.0475 0.4426 0.865
Echinococcus multilocularis raf serine:threonine protein kinase 0.0492 0.4695 0.6552

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 nM Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay. ChEMBL. 12482416
IC50 (binding) = 1.3 nM Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay. ChEMBL. 12482416
IC50 (binding) = 2000 nM Inhibition of alphaIIb-beta3 integrin binding to fibrinogen in ELISA ChEMBL. 12482416
IC50 (binding) = 2000 nM Inhibition of alphaIIb-beta3 integrin binding to fibrinogen in ELISA ChEMBL. 12482416
IC50 (binding) = 0.01 uM Inhibition of alphaV-beta5 integrin binding to vitronectin in adhesion assay ChEMBL. 12482416
IC50 (binding) = 0.01 uM Inhibition of alphaV-beta5 integrin binding to vitronectin in adhesion assay ChEMBL. 12482416
IC50 (binding) = 0.5 uM Inhibition of alphaV-beta3 integrin binding to osteopontin in adhesion assay ChEMBL. 12482416
IC50 (binding) = 0.5 uM Inhibition of alphaV-beta3 integrin binding to osteopontin in adhesion assay ChEMBL. 12482416
Papp (ADMET) = 4.2 Apparent permeability coefficient was determined using caco-2 permeation assay ChEMBL. 12482416
Papp (ADMET) = 4.2 Apparent permeability coefficient was determined using caco-2 permeation assay ChEMBL. 12482416

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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