Detailed information for compound 47779

Basic information

Technical information
  • TDR Targets ID: 47779
  • Name: (E)-3-[2-methoxycarbonyl-4-[[3-(1,4,5,6-tetra hydropyrimidin-2-ylamino)benzoyl]amino]phenyl ]prop-2-enoic acid
  • MW: 422.434 | Formula: C22H22N4O5
  • H donors: 4 H acceptors: 4 LogP: 1.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(ccc1/C=C/C(=O)O)NC(=O)c1cccc(c1)NC1=NCCCN1
  • InChi: 1S/C22H22N4O5/c1-31-21(30)18-13-17(8-6-14(18)7-9-19(27)28)25-20(29)15-4-2-5-16(12-15)26-22-23-10-3-11-24-22/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,29)(H,27,28)(H2,23,24,26)/b9-7+
  • InChiKey: SGWKNXDQAJXYHU-VQHVLOKHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-[2-methoxycarbonyl-4-[[oxo-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]methyl]amino]phenyl]-2-propenoic acid
  • (E)-3-[2-methoxycarbonyl-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]carbonylamino]phenyl]prop-2-enoic acid
  • (E)-3-[2-carbomethoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]acrylic acid
  • (E)-3-[2-methoxycarbonyl-4-[[oxo-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]methyl]amino]phenyl]prop-2-enoic acid

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
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
Echinococcus granulosus integrin beta 2 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
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
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing 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
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 alpha 3 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
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
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 ko:K06476 integrin alpha 2B, putative 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 multilocularis sterol regulatory element binding protein 0.1701 0.3911 0.3908
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.0113 0.0113
Echinococcus multilocularis integrin beta 2 0.028 0.0352 0.0348
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.4131 1 0.5
Echinococcus multilocularis protein patched 0.1701 0.3911 0.3908
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.4131 1 0.5
Echinococcus granulosus Protein patched homolog 1 0.1701 0.3911 0.3908
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.4131 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1938 0.4506 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.4131 1 1
Brugia malayi CHE-14 protein 0.1701 0.3911 0.3911
Echinococcus granulosus sterol regulatory element binding protein 0.1701 0.3911 0.3908
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1938 0.4506 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.0598 0.0598
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.0363 0.0363
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.4131 1 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1701 0.3911 0.3911
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4131 1 0.5
Loa Loa (eye worm) hypothetical protein 0.4131 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4131 1 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1701 0.3911 0.3842
Schistosoma mansoni patched 1 0.1701 0.3911 0.3842
Echinococcus multilocularis protein dispatched 1 0.1701 0.3911 0.3908
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1938 0.4506 1
Echinococcus granulosus integrin beta 2 0.028 0.0352 0.0348
Schistosoma mansoni integrin beta subunit 0.0223 0.0208 0.0096
Loa Loa (eye worm) hypothetical protein 0.0145 0.0013 0.0013
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1938 0.4506 1
Echinococcus multilocularis Niemann Pick C1 protein 0.1701 0.3911 0.3908
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.4131 1 1
Loa Loa (eye worm) hypothetical protein 0.1701 0.3911 0.3911
Echinococcus granulosus Niemann Pick C1 protein 0.1701 0.3911 0.3908
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.0598 0.0598

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.7 nM Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA) ChEMBL. 15006384
IC50 (binding) = 5.7 nM Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA) ChEMBL. 15006384
IC50 (binding) = 817 nM Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA) ChEMBL. 15006384
IC50 (binding) = 817 nM Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA) ChEMBL. 15006384

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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