Detailed information for compound 252051

Basic information

Technical information
  • TDR Targets ID: 252051
  • Name: 2-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3 ,4-dihydro-2H-naphthalen-2-yl]acetic acid
  • MW: 352.384 | Formula: C20H20N2O4
  • H donors: 2 H acceptors: 3 LogP: 1.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC1CCc2c(C1=O)ccc(c2)OCc1ccc(cc1)C(=N)N
  • InChi: 1S/C20H20N2O4/c21-20(22)13-3-1-12(2-4-13)11-26-16-7-8-17-14(9-16)5-6-15(19(17)25)10-18(23)24/h1-4,7-9,15H,5-6,10-11H2,(H3,21,22)(H,23,24)
  • InChiKey: NKRWILYYDJVOHQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-tetralin-2-yl]acetic acid
  • 2-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-2-tetralinyl]acetic acid
  • 2-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethanoic acid
  • 2-[6-(4-amidinobenzyl)oxy-1-keto-tetralin-2-yl]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative 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
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 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
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
Brugia malayi Integrin alpha pat-2 precursor 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 alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis 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
Schistosoma japonicum ko:K06464 integrin beta 2, 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
Loa Loa (eye worm) 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
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
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.6614 0.6614
Trichomonas vaginalis rap1 and, putative 0.0313 0.7646 0.5
Trichomonas vaginalis rheb, putative 0.0313 0.7646 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.1368 0.1368
Echinococcus multilocularis ras gtpase 0.0313 0.7646 1
Entamoeba histolytica Ras family GTPase 0.0313 0.7646 0.5
Echinococcus granulosus integrin beta 2 0.028 0.6452 0.8078
Loa Loa (eye worm) hypothetical protein 0.0313 0.7646 0.7646
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0313 0.7646 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.2996 0.1886
Loa Loa (eye worm) hypothetical protein 0.0145 0.156 0.156
Trichomonas vaginalis GTP-binding protein rit, putative 0.0313 0.7646 0.5
Schistosoma mansoni integrin beta subunit 0.0223 0.4373 1
Trichomonas vaginalis dexras1, putative 0.0313 0.7646 0.5
Loa Loa (eye worm) Ras protein let-60 0.0313 0.7646 0.7646
Trichomonas vaginalis ral, putative 0.0313 0.7646 0.5
Echinococcus granulosus ras gtpase 0.0313 0.7646 1
Entamoeba histolytica Ras family GTPase 0.0313 0.7646 0.5
Brugia malayi Ras-related protein R-Ras2 0.0313 0.7646 0.7273
Entamoeba histolytica ras-1, putative 0.0313 0.7646 0.5
Brugia malayi Ras protein let-60 0.0313 0.7646 0.7273
Echinococcus multilocularis integrin beta 2 0.028 0.6452 0.8078

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.027 uM Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa) ChEMBL. 10579850
IC50 (binding) = 0.027 uM Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa) ChEMBL. 10579850
IC50 (functional) = 0.45 uM Concentration of the compound required to reduce ADP-induced platelet aggregation in platelet rich plasma by 50% ChEMBL. 10579850
IC50 (functional) = 0.45 uM Concentration of the compound required to reduce ADP-induced platelet aggregation in platelet rich plasma by 50% ChEMBL. 10579850

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10579850

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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