Detailed information for compound 140385

Basic information

Technical information
  • TDR Targets ID: 140385
  • Name: benzyl N-[4,4-difluoro-3-oxo-1-phenyl-5-[(2-p henylacetyl)amino]pentan-2-yl]carbamate
  • MW: 480.503 | Formula: C27H26F2N2O4
  • H donors: 2 H acceptors: 3 LogP: 4.77 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1)NCC(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)(F)F
  • InChi: 1S/C27H26F2N2O4/c28-27(29,19-30-24(32)17-21-12-6-2-7-13-21)25(33)23(16-20-10-4-1-5-11-20)31-26(34)35-18-22-14-8-3-9-15-22/h1-15,23H,16-19H2,(H,30,32)(H,31,34)
  • InChiKey: DYBFRICXIWEKTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[1-benzyl-3,3-difluoro-2-oxo-4-[(2-phenylacetyl)amino]butyl]carbamate
  • N-[1-benzyl-3,3-difluoro-2-oxo-4-[(1-oxo-2-phenylethyl)amino]butyl]carbamic acid benzyl ester
  • phenylmethyl N-[4,4-difluoro-3-oxo-1-phenyl-5-(2-phenylethanoylamino)pentan-2-yl]carbamate
  • N-[1-benzyl-3,3-difluoro-2-keto-4-[(2-phenylacetyl)amino]butyl]carbamic acid benzyl ester
  • phenylmethyl N-[4,4-difluoro-3-oxo-1-phenyl-5-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
  • phenylmethyl N-[3,3-difluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-(phenylmethyl)butyl]carbamate
  • N-[3,3-difluoro-2-oxo-4-[(1-oxo-2-phenylethyl)amino]-1-(phenylmethyl)butyl]carbamic acid phenylmethyl ester
  • N-[1-(benzyl)-3,3-difluoro-2-keto-4-[(2-phenylacetyl)amino]butyl]carbamic acid benzyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) beta-lactamase 0.004 0.0879 0.1465
Mycobacterium leprae Probable lipase LipE 0.004 0.0879 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0879 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0879 0.0879
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0246 0.1233
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0879 0.4409
Schistosoma mansoni hypothetical protein 0.0023 0.0156 0.0721
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0879 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0246 0.1233
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0879 0.0879
Mycobacterium ulcerans beta-lactamase 0.004 0.0879 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.2511 0.4187
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0879 0.0879
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1465
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1433 0.2389
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0879 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0791 0.397
Schistosoma mansoni hypothetical protein 0.0036 0.0722 0.3341
Brugia malayi hypothetical protein 0.0038 0.0791 0.1319
Loa Loa (eye worm) hypothetical protein 0.0053 0.1433 0.2389
Loa Loa (eye worm) hypothetical protein 0.0162 0.5997 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0875 0.4392
Plasmodium vivax hypothetical protein, conserved 0.004 0.0879 1
Schistosoma mansoni hypothetical protein 0.0038 0.0791 0.366
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0879 0.0879
Loa Loa (eye worm) hypothetical protein 0.0048 0.1191 0.1986
Brugia malayi Bromodomain containing protein 0.0043 0.0986 0.1645
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0879 0.0879
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0156 0.026
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1465
Loa Loa (eye worm) hypothetical protein 0.0036 0.0722 0.1204
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0879 0.1465
Schistosoma mansoni bromodomain containing protein 0.0071 0.2161 1
Schistosoma mansoni zinc finger protein 0.0022 0.0106 0.0491
Brugia malayi beta-lactamase 0.004 0.0879 0.1465
Leishmania major hypothetical protein, conserved 0.004 0.0879 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1101 0.1836
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0879 0.0879
Onchocerca volvulus 0.0162 0.5997 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0879 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.1993 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0722 0.1204
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0879 0.4066
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1433 0.2389
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0879 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0879 1
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0879 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0246 0.1137
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1465
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0879 0.1465
Loa Loa (eye worm) hypothetical protein 0.0043 0.099 0.165
Mycobacterium leprae conserved hypothetical protein 0.004 0.0879 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0791 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0879 0.0879
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0016 0.0027
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0511 0.0852
Trichomonas vaginalis esterase, putative 0.004 0.0879 1
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0879 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1465
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0879 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0879 0.0879
Mycobacterium tuberculosis Conserved protein 0.004 0.0879 0.0879
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1465
Brugia malayi hypothetical protein 0.0162 0.5997 1
Echinococcus multilocularis zinc finger protein 0.0022 0.0106 0.0533
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0879 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1465
Brugia malayi beta-lactamase family protein 0.004 0.0879 0.1465
Brugia malayi PHD-finger family protein 0.0028 0.0357 0.0595
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1433 0.2389
Brugia malayi Bromodomain containing protein 0.0084 0.2712 0.4522
Toxoplasma gondii ABC1 family protein 0.004 0.0879 1
Mycobacterium ulcerans lipase LipD 0.004 0.0879 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0875 0.4392
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0879 1
Entamoeba histolytica hypothetical protein 0.0038 0.0791 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0511 0.0852
Echinococcus granulosus zinc finger protein 0.0022 0.0106 0.0533
Entamoeba histolytica hypothetical protein 0.0038 0.0791 1
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0879 0.0879
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0791 0.366
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0791 0.397
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0879 0.4066
Entamoeba histolytica hypothetical protein 0.0038 0.0791 1
Brugia malayi beta-lactamase family protein 0.004 0.0879 0.1465
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.1993 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0879 0.4409

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.06 M Tested for inhibitory activity against the recombinant HIV-1 protease ChEMBL. No reference
Ki (binding) = 0.06 M Tested for inhibitory activity against the recombinant HIV-1 protease ChEMBL. No reference

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

No literature references available for this target.

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