Detailed information for compound 108644

Basic information

Technical information
  • TDR Targets ID: 108644
  • Name: 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-1-oxo-3 ,4-dihydroisoquinolin-2-yl]acetic acid
  • MW: 351.399 | Formula: C20H21N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1CCc2c(C1=O)ccc(c2)CCc1ccc(cc1)C(=N)N
  • InChi: 1S/C20H21N3O3/c21-19(22)15-6-3-13(4-7-15)1-2-14-5-8-17-16(11-14)9-10-23(20(17)26)12-18(24)25/h3-8,11H,1-2,9-10,12H2,(H3,21,22)(H,24,25)
  • InChiKey: KDAMWRLZXYGXSO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethanoic acid
  • 2-[6-[2-(4-amidinophenyl)ethyl]-1-keto-3,4-dihydroisoquinolin-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 mansoni integrin beta subunit 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 alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing 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 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 Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin alpha 3 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
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative 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
Brugia malayi Integrin alpha pat-2 precursor 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) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341

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 granulosus survival motor neuron protein 1 0.0271 0.2571 0.2926
Echinococcus multilocularis integrin alpha 3 0.0142 0.1113 0.0696
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.1092 0.1263
Loa Loa (eye worm) integrin beta-2 0.0378 0.3789 0.492
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.3789 0.4828
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0724 0.7701 0.7593
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0724 0.7701 1
Echinococcus granulosus integrin alpha 3 0.0142 0.1113 0.0916
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0724 0.7701 1
Schistosoma mansoni integrin beta subunit 0.0223 0.2031 0.2637
Brugia malayi Kelch motif family protein 0.0057 0.0162 0.0034
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0724 0.7701 1
Echinococcus multilocularis integrin beta 2 0.028 0.268 0.2337
Loa Loa (eye worm) hypothetical protein 0.0102 0.0664 0.0863
Leishmania major 0.0724 0.7701 0.5
Onchocerca volvulus 0.0055 0.0136 0.5
Schistosoma mansoni survival motor neuron protein 0.0055 0.0136 0.0177
Echinococcus multilocularis survival motor neuron protein 1 0.0271 0.2571 0.2222
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0724 0.7701 1
Schistosoma mansoni hypothetical protein 0.0055 0.0136 0.0177
Loa Loa (eye worm) hypothetical protein 0.0271 0.2571 0.3339
Schistosoma mansoni integrin alpha 0.0185 0.16 0.2078
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0724 0.7701 1
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.16 0.1935
Loa Loa (eye worm) hypothetical protein 0.0145 0.1152 0.1496
Loa Loa (eye worm) hypothetical protein 0.0057 0.0162 0.0211
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.2731 0.3546
Loa Loa (eye worm) hypothetical protein 0.014 0.1092 0.1418
Schistosoma mansoni integrin alpha-ps 0.0083 0.0449 0.0583
Brugia malayi fructose-1,6-bisphosphatase 0.0724 0.7701 1
Brugia malayi hypothetical protein 0.0271 0.2571 0.3218
Brugia malayi hypothetical protein 0.0057 0.0162 0.0034
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0724 0.7701 1
Echinococcus granulosus integrin beta 2 0.028 0.268 0.3077
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0162 0.0211
Toxoplasma gondii fructose-bisphospatase II 0.0724 0.7701 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA ChEMBL. 9207949
IC50 (binding) = 0.11 uM Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA ChEMBL. 9207949
IC50 (functional) = 1.2 uM Ability to block Glyocoprotein IIb-IIIa was measured by inhibiting ADP induced human platelet aggregation (5 uM) ChEMBL. 9207949
IC50 (functional) = 1.2 uM Ability to block Glyocoprotein IIb-IIIa was measured by inhibiting ADP induced human platelet aggregation (5 uM) ChEMBL. 9207949

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9207949

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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