Detailed information for compound 162487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.555 | Formula: C29H28N4O7
  • H donors: 4 H acceptors: 5 LogP: 1.61 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cccc(c1)N1CC(CC1=O)C(=O)NC(c1ccc2c(c1)OCO2)CC(=O)O)NCc1ccccc1
  • InChi: 1S/C29H28N4O7/c34-26-12-20(28(37)32-23(14-27(35)36)19-9-10-24-25(11-19)40-17-39-24)16-33(26)22-8-4-7-21(13-22)31-29(38)30-15-18-5-2-1-3-6-18/h1-11,13,20,23H,12,14-17H2,(H,32,37)(H,35,36)(H2,30,31,38)
  • InChiKey: RWBOWRDCKZVMOU-UHFFFAOYSA-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 3 (platelet glycoprotein IIIa, antigen CD61) 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
Schistosoma japonicum ko:K06464 integrin beta 2, 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
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
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
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Echinococcus multilocularis serine threonine protein kinase 0.044 0.8712 0.8707
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0365 0.6929 0.8753
Brugia malayi Protein kinase c protein 2 0.0419 0.8217 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0494 1 1
Echinococcus granulosus RNA directed DNA polymerase 0.0352 0.6622 0.6609
Loa Loa (eye worm) hypothetical protein 0.0352 0.6622 0.8363
Entamoeba histolytica protein kinase, putative 0.0076 0.0039 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0076 0.0039 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.791 1
Echinococcus granulosus protein kinase c epsilon type 0.0142 0.1595 0.1562
Echinococcus granulosus protein kinase c iota type 0.013 0.1328 0.1293
Echinococcus multilocularis protein kinase c iota type 0.013 0.1328 0.1293
Entamoeba histolytica protein kinase, putative 0.0076 0.0039 0.5
Schistosoma mansoni integrin beta subunit 0.0223 0.3534 0.3508
Echinococcus granulosus integrin beta 2 0.028 0.4906 0.4886
Toxoplasma gondii AGC kinase 0.0076 0.0039 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.7246 0.8812
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Schistosoma mansoni serine/threonine protein kinase 0.0142 0.1595 0.1562
Schistosoma mansoni atypical protein kinase C 0.013 0.1328 0.1293
Entamoeba histolytica protein kinase, putative 0.0076 0.0039 0.5
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Entamoeba histolytica protein kinase, putative 0.0076 0.0039 0.5
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0352 0.6622 0.6609
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0142 0.1595 0.1977
Echinococcus granulosus protein kinase C gamma type 0.044 0.8712 0.8707
Schistosoma mansoni serine/threonine protein kinase 0.0494 1 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.7246 0.9156
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Echinococcus multilocularis protein kinase c epsilon type 0.0142 0.1595 0.1562
Schistosoma mansoni serine/threonine protein kinase 0.0494 1 1
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Echinococcus multilocularis integrin beta 2 0.028 0.4906 0.4886
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0352 0.6622 0.6609
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1
Brugia malayi protein kinase C II. 0.0142 0.1595 0.1903
Trichomonas vaginalis AGC family protein kinase 0.0076 0.0039 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.4 nM Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin). ChEMBL. 15125957
Ki (binding) = 2.4 nM Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin). ChEMBL. 15125957

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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