Detailed information for compound 445195

Basic information

Technical information
  • TDR Targets ID: 445195
  • Name: 5-fluoro-3-[[5-fluoro-2-(phenylmethoxycarbony lamino)benzoyl]amino]-4-oxopentanoic acid
  • MW: 420.364 | Formula: C20H18F2N2O6
  • H donors: 3 H acceptors: 5 LogP: 2.59 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC(=O)C(NC(=O)c1cc(F)ccc1NC(=O)OCc1ccccc1)CC(=O)O
  • InChi: 1S/C20H18F2N2O6/c21-10-17(25)16(9-18(26)27)23-19(28)14-8-13(22)6-7-15(14)24-20(29)30-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,23,28)(H,24,29)(H,26,27)
  • InChiKey: JIXLFYPVAKBQNE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-(benzyloxycarbonylamino)-5-fluoro-benzoyl]amino]-5-fluoro-4-oxo-pentanoic acid
  • 3-[[[2-(benzyloxycarbonylamino)-5-fluorophenyl]-oxomethyl]amino]-5-fluoro-4-oxopentanoic acid
  • 5-fluoro-3-[[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]carbonylamino]-4-oxo-pentanoic acid
  • 3-[[2-(benzyloxycarbonylamino)-5-fluoro-benzoyl]amino]-5-fluoro-4-keto-valeric acid
  • 5-fluoro-3-[[5-fluoro-2-(phenylmethoxycarbonylamino)benzoyl]amino]-4-oxo-pentanoic acid
  • 5-fluoro-3-[[[5-fluoro-2-[[oxo-(phenylmethoxy)methyl]amino]phenyl]-oxomethyl]amino]-4-oxopentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Carboxylesterase LipT 0.0168 0.0552 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0168 0.0552 0.0552
Echinococcus multilocularis acetylcholinesterase 0.0996 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0168 0.0552 0.5
Loa Loa (eye worm) carboxylesterase 0.0996 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0168 0.0552 0.0552
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0996 1 1
Onchocerca volvulus 0.0168 0.0552 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0168 0.0552 0.0552
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0168 0.0552 0.0552
Echinococcus multilocularis carboxylesterase 5A 0.0996 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0168 0.0552 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0168 0.0552 0.5
Loa Loa (eye worm) hypothetical protein 0.0996 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0996 1 1
Onchocerca volvulus 0.0168 0.0552 0.5
Echinococcus granulosus carboxylesterase 5A 0.0996 1 1
Echinococcus granulosus acetylcholinesterase 0.0996 1 1
Onchocerca volvulus 0.0168 0.0552 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0168 0.0552 0.0552
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0168 0.0552 0.0552
Echinococcus multilocularis neuroligin 0.0168 0.0552 0.0552
Loa Loa (eye worm) hypothetical protein 0.0996 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0168 0.0552 0.0552
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0168 0.0552 0.0552
Schistosoma mansoni acetylcholinesterase 0.0168 0.0552 0.0552
Schistosoma mansoni neuroligin 3 (S09 family) 0.0168 0.0552 0.0552
Echinococcus granulosus acetylcholinesterase 0.0996 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0168 0.0552 0.0552
Schistosoma mansoni BC026374 protein (S09 family) 0.0168 0.0552 0.0552
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0168 0.0552 0.5
Echinococcus granulosus neuroligin 0.0168 0.0552 0.0552
Brugia malayi Carboxylesterase family protein 0.0996 1 1
Onchocerca volvulus 0.0168 0.0552 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0168 0.0552 0.5
Schistosoma mansoni gliotactin 0.0168 0.0552 0.0552
Onchocerca volvulus 0.0168 0.0552 0.5
Echinococcus multilocularis acetylcholinesterase 0.0996 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.27 uM Inhibition of human recombinant caspase 3 by fluorometric assay ChEMBL. 17889532
IC50 (binding) = 0.27 uM Inhibition of human recombinant caspase 3 by fluorometric assay ChEMBL. 17889532

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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