Detailed information for compound 30937

Basic information

Technical information
  • TDR Targets ID: 30937
  • Name: 4-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxopyrim idin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro -3-oxo-5-phenylpentanamide
  • MW: 589.589 | Formula: C31H29F2N5O5
  • H donors: 3 H acceptors: 4 LogP: 3.38 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)c1ncc(c(=O)n1CC(=O)NC(C(=O)C(C(=O)NCc1ccccc1)(F)F)Cc1ccccc1)N
  • InChi: 1S/C31H29F2N5O5/c1-43-23-14-8-13-22(16-23)28-35-18-24(34)29(41)38(28)19-26(39)37-25(15-20-9-4-2-5-10-20)27(40)31(32,33)30(42)36-17-21-11-6-3-7-12-21/h2-14,16,18,25H,15,17,19,34H2,1H3,(H,36,42)(H,37,39)
  • InChiKey: YBGXUZGJYQNALN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenyl-pentanamide
  • 4-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-1-pyrimidinyl]-1-oxoethyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
  • 4-[2-[5-azanyl-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]ethanoylamino]-2,2-difluoro-3-oxo-5-phenyl-N-(phenylmethyl)pentanamide
  • 4-[[2-[5-amino-6-keto-2-(3-methoxyphenyl)pyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-keto-5-phenyl-valeramide
  • 4-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenyl-N-(phenylmethyl)pentanamide
  • 4-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenyl-N-(phenylmethyl)pentanamide
  • 4-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-1-pyrimidinyl]-1-oxoethyl]amino]-2,2-difluoro-3-oxo-5-phenyl-N-(phenylmethyl)pentanamide
  • 4-[[2-[5-amino-6-keto-2-(3-methoxyphenyl)pyrimidin-1-yl]acetyl]amino]-N-(benzyl)-2,2-difluoro-3-keto-5-phenyl-valeramide
  • 4-[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]ethanoylamino]-2,2-difluoro-3-oxo-5-phenyl-N-(phenylmethyl)pentanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chymotrypsin C (caldecrin) Starlite/ChEMBL References
Homo sapiens chymase 1, mast cell Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %
Brugia malayi Trypsin family protein chymotrypsin C (caldecrin) 268 aa 236 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Glycogen phosphorylase homolog 0.011 0.5665 1
Echinococcus multilocularis glycogen phosphorylase 0.011 0.5665 0.5665
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.5665 1
Echinococcus granulosus glycogen phosphorylase 0.011 0.5665 0.5665
Entamoeba histolytica glycogenphosphorylase, putative 0.0048 0.083 0.1466
Trypanosoma brucei glucosidase, putative 0.0037 0 0.5
Schistosoma mansoni glycogen phosphorylase 0.011 0.5665 0.69
Brugia malayi carbohydrate phosphorylase 0.011 0.5665 0.5665
Leishmania major alpha glucosidase II subunit, putative 0.0037 0 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0048 0.083 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0143 0.821 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0756 0.0921
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0756 0.0756
Schistosoma mansoni glycogen phosphorylase 0.0048 0.083 0.1011
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.5665 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0756 0.0756
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0756 0.0921
Echinococcus granulosus glycogen phosphorylase 0.011 0.5665 0.5665
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0756 0.0756
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0756 0.0756
Echinococcus granulosus Glycosyl transferase family 35 0.011 0.5665 0.5665
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 1 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.011 0.5665 0.5665
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.5665 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0048 0.083 0.1466
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 1 1
Giardia lamblia Glycogen phosphorylase 0.011 0.5665 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0756 0.0756
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0048 0.083 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0756 0.0756
Schistosoma mansoni glycogen phosphorylase 0.011 0.5665 0.69
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0756 0.0921
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0048 0.083 0.1466
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.5665 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Chlamydia trachomatis glycogen phosphorylase 0.011 0.5665 0.5
Echinococcus multilocularis glycogen phosphorylase 0.011 0.5665 0.5665
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.011 0.5665 0.5665
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 1 1
Schistosoma mansoni alpha-glucosidase 0.0143 0.821 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 13.8 nM In vitro inhibitory activity was determined against human heart chymase ChEMBL. 11312928
Ki (binding) = 13.8 nM In vitro inhibitory activity was determined against human heart chymase ChEMBL. 11312928
Ki (binding) = 109 nM In vitro inhibitory activity was determined against bovine pancreas chymotrypsin ChEMBL. 11312928
Ki (binding) = 109 nM In vitro inhibitory activity was determined against bovine pancreas chymotrypsin ChEMBL. 11312928
Selectivity (binding) = 7.9 The selectivity was determined for chymotrypsin to that of chymase ChEMBL. 11312928

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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