Detailed information for compound 1774838

Basic information

Technical information
  • TDR Targets ID: 1774838
  • Name: (2S)-2-[[2-diethylamino-5-[ethyl-(4-fluoroben zoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrol idine-1-carbonyloxy)phenyl]propanoic acid
  • MW: 592.661 | Formula: C31H37FN6O5
  • H donors: 2 H acceptors: 6 LogP: 5.03 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(c1cnc(nc1N[C@H](C(=O)O)Cc1ccc(cc1)OC(=O)N1CCCC1)N(CC)CC)C(=O)c1ccc(cc1)F
  • InChi: 1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1
  • InChiKey: DLBRECLYCZAQOF-VWLOTQADSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[2-diethylamino-5-[ethyl-[(4-fluorophenyl)-oxomethyl]amino]-4-pyrimidinyl]amino]-3-[4-(oxo-1-pyrrolidinylmethoxy)phenyl]propanoic acid
  • (2S)-2-[[2-diethylamino-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propionic acid
  • (2S)-2-[[2-diethylamino-5-[ethyl-(4-fluorophenyl)carbonyl-amino]pyrimidin-4-yl]amino]-3-(4-pyrrolidin-1-ylcarbonyloxyphenyl)propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 7 Starlite/ChEMBL References
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Integrin beta-PS precursor, putative 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
Schistosoma japonicum Integrin beta-3 precursor, putative 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 mansoni integrin beta subunit 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 multilocularis integrin beta 2 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
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0571 0.1803 0.1803
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0571 0.1803 1
Echinococcus granulosus integrin beta 2 0.0616 0.2212 0.0499
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0571 0.1803 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0571 0.1803 0.5
Loa Loa (eye worm) aminopeptidase N 0.0571 0.1803 0.22
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0571 0.1803 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0571 0.1803 0.1803
Loa Loa (eye worm) integrin beta-2 0.0714 0.3093 0.3773
Trypanosoma cruzi Aminopeptidase M1, putative 0.0571 0.1803 1
Schistosoma mansoni integrin beta subunit 0.049 0.1076 0.5969
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0571 0.1803 0.1803
Entamoeba histolytica aminopeptidase, putative 0.0571 0.1803 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0571 0.1803 0.5
Echinococcus multilocularis integrin beta 2 0.0616 0.2212 0.2212
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0571 0.1803 0.1803
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0571 0.1803 0.1803
Loa Loa (eye worm) hypothetical protein 0.1283 0.8197 1
Loa Loa (eye worm) hypothetical protein 0.0912 0.4871 0.5943
Echinococcus granulosus aminopeptidase N 0.1483 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0714 0.3093 0.1573
Trypanosoma brucei Aminopeptidase M1, putative 0.0571 0.1803 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0571 0.1803 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0571 0.1803 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0571 0.1803 1
Echinococcus multilocularis aminopeptidase N 0.1483 1 1
Onchocerca volvulus 0.1483 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0571 0.1803 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0571 0.1803 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0571 0.1803 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0571 0.1803 0.1803
Loa Loa (eye worm) peptidase family M1 containing protein 0.1113 0.6674 0.8143

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0013 uM Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin ChEMBL. 23777782
IC50 (binding) = 0.05 uM Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1 ChEMBL. 23777782
IC50 (binding) = 0.3307 uM Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin ChEMBL. 23777782

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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