Detailed information for compound 48988

Basic information

Technical information
  • TDR Targets ID: 48988
  • Name: 2-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimid in-2-ylamino)benzoyl]amino]phenoxy]acetic aci d
  • MW: 398.412 | Formula: C20H22N4O5
  • H donors: 4 H acceptors: 3 LogP: 1.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCC(=O)O)NC(=O)c1cccc(c1)NC1=NCCCN1
  • InChi: 1S/C20H22N4O5/c1-28-17-11-15(6-7-16(17)29-12-18(25)26)23-19(27)13-4-2-5-14(10-13)24-20-21-8-3-9-22-20/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,27)(H,25,26)(H2,21,22,24)
  • InChiKey: PMZAMOSBWUCNBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-methoxy-4-[[oxo-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]methyl]amino]phenoxy]acetic acid
  • 2-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]carbonylamino]phenoxy]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha V Starlite/ChEMBL References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References
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
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
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
Schistosoma japonicum Integrin beta-PS precursor, putative 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
Loa Loa (eye worm) hypothetical protein 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 beta subunit 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 mansoni integrin alpha 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
Brugia malayi Integrin alpha pat-2 precursor 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
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
Echinococcus multilocularis integrin beta 2 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 0.0756 0.0535
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0708 0.2719 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0817 0.3357 0.3197
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0708 0.2719 0.5
Brugia malayi cation channel family protein 0.0839 0.3481 0.3325
Loa Loa (eye worm) integrin alpha pat-2 0.0569 0.1917 0.3302
Loa Loa (eye worm) integrin beta-2 0.0817 0.3357 0.5782
Loa Loa (eye worm) ryanodine receptor 0.0733 0.2867 0.4938
Loa Loa (eye worm) hypothetical protein 0.029 0.0296 0.0509
Loa Loa (eye worm) ryanodine receptor 0.0463 0.13 0.224
Loa Loa (eye worm) hypothetical protein 0.0279 0.0234 0.0403
Echinococcus multilocularis microtubule associated protein 2 0.0707 0.2717 0.3248
Schistosoma mansoni integrin beta subunit 0.0475 0.1371 0.1371
Schistosoma mansoni integrin alpha 0.0369 0.0756 0.0756
Echinococcus multilocularis integrin beta 2 0.0602 0.2105 0.244
Loa Loa (eye worm) hypothetical protein 0.0373 0.078 0.1344
Echinococcus granulosus ryanodine receptor 44f 0.1589 0.7833 1
Echinococcus granulosus expressed protein 0.0383 0.0833 0.0762
Echinococcus multilocularis ryanodine receptor 44f 0.1589 0.7833 1
Echinococcus granulosus microtubule associated protein 2 0.0707 0.2717 0.3248
Schistosoma mansoni inositol 145-trisphosphate receptor 0.06 0.2094 0.2094
Echinococcus granulosus ryanodine receptor 44f 0.1239 0.5805 0.7323
Loa Loa (eye worm) hypothetical protein 0.1239 0.5805 1
Echinococcus multilocularis ryanodine receptor 44f 0.1239 0.5805 0.7323
Loa Loa (eye worm) hypothetical protein 0.0358 0.069 0.1189
Echinococcus granulosus integrin beta 2 0.0602 0.2105 0.244
Schistosoma mansoni ryanodine receptor related 0.1962 1 1
Schistosoma mansoni hypothetical protein 0.0484 0.1421 0.1421
Echinococcus multilocularis expressed protein 0.0383 0.0833 0.0762
Leishmania major hypothetical protein, conserved 0.0481 0.1404 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0707 0.2717 0.2717

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 nM Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA) ChEMBL. 15006384
IC50 (binding) = 0.43 nM Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA) ChEMBL. 15006384
IC50 (binding) = 1.7 nM Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells ChEMBL. 15006384
IC50 (binding) = 1.7 nM Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells ChEMBL. 15006384
IC50 (binding) = 29 nM Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells ChEMBL. 15006384
IC50 (binding) = 29 nM Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells ChEMBL. 15006384
IC50 (binding) = 82 nM Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells ChEMBL. 15006384
IC50 (binding) = 82 nM Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells ChEMBL. 15006384
IC50 (binding) = 772 nM Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA) ChEMBL. 15006384
IC50 (binding) = 772 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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