Detailed information for compound 1729656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.306 | Formula: C14H18F3N3O3
  • H donors: 4 H acceptors: 3 LogP: 2.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H](NC(=O)Nc1cccc(c1)C(F)(F)F)CC(C)C
  • InChi: 1S/C14H18F3N3O3/c1-8(2)6-11(12(21)20-23)19-13(22)18-10-5-3-4-9(7-10)14(15,16)17/h3-5,7-8,11,23H,6H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
  • InChiKey: JJTGEKDSNQBQPN-NSHDSACASA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Aminopeptidase N Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0093 0.4917 1
Brugia malayi Steroid receptor seven-up type 2 0.0093 0.4917 0.4917
Schistosoma mansoni thyroid hormone receptor 0.0093 0.4917 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0093 0.4917 0.4917
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0093 0.4917 0.5777
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0093 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Brugia malayi Nuclear hormone receptor-like 1 0.0093 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Loa Loa (eye worm) hypothetical protein 0.0049 0.0527 0.0619
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0093 0.4917 0.4917
Schistosoma mansoni retinoic acid receptor RXR 0.0093 0.4917 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.0527 0.0527
Loa Loa (eye worm) hypothetical protein 0.0049 0.0527 0.0619
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0093 0.4917 0.4917
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0093 0.4917 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0093 0.4917 1
Brugia malayi hypothetical protein 0.0049 0.0527 0.0527
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0093 0.4917 0.4917
Brugia malayi nuclear hormone receptor 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0093 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Loa Loa (eye worm) hypothetical protein 0.0128 0.8511 1
Brugia malayi nuclear receptor RXR 0.0049 0.0527 0.0527
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0093 0.4917 0.4917
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0093 0.4917 0.4917
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0049 0.0527 0.0527
Schistosoma mansoni RAR-like nuclear receptor 0.0093 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0527 0.0619
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0049 0.0527 0.0527
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0093 0.4917 0.5777
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0093 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0049 0.0527 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0093 0.4917 0.4917
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0093 0.4917 0.4917
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0093 0.4917 0.4917
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0093 0.4917 1
Schistosoma mansoni thyroid hormone receptor 0.0093 0.4917 1
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.0527 0.0527
Loa Loa (eye worm) steroid hormone receptor 0.0093 0.4917 0.5777
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0093 0.4917 0.4917
Brugia malayi photoreceptor-specific nuclear receptor 0.0093 0.4917 0.4917
Echinococcus granulosus FTZ F1 alpha 0.0093 0.4917 0.4917
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.7253 0.8523
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0093 0.4917 0.4917
Onchocerca volvulus Protein ultraspiracle homolog 0.0093 0.4917 0.4917
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0093 0.4917 0.5777
Brugia malayi hypothetical protein 0.0049 0.0527 0.0527
Echinococcus multilocularis thyroid hormone receptor alpha 0.0093 0.4917 0.4917
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0093 0.4917 0.5777
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0093 0.4917 0.4917
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0093 0.4917 0.4917
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0093 0.4917 1
Schistosoma mansoni nuclear hormone receptor 0.0093 0.4917 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0093 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.5764 0.6773
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0093 0.4917 0.5777
Onchocerca volvulus Bile acid receptor homolog 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0093 0.4917 0.4917
Schistosoma mansoni coup transcription factor 0.0093 0.4917 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0093 0.4917 0.4917
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0093 0.4917 0.4917
Echinococcus granulosus ecdysone induced protein 78C 0.0093 0.4917 0.4917
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0093 0.4917 0.5777
Loa Loa (eye worm) hypothetical protein 0.0049 0.0527 0.0619
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0093 0.4917 0.4917
Brugia malayi steroid hormone receptor 0.0093 0.4917 0.4917
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0093 0.4917 0.4917
Brugia malayi nuclear receptor NHR-88 0.0093 0.4917 0.4917
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0093 0.4917 0.4917
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.0527 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0093 0.4917 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0527 0.0619
Echinococcus multilocularis FTZ F1 alpha 0.0093 0.4917 0.4917
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0049 0.0527 0.0619
Onchocerca volvulus 0.0093 0.4917 0.4917
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0093 0.4917 0.5777
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0093 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0093 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0093 0.4917 0.5777
Brugia malayi ecdysteroid receptor 0.0093 0.4917 0.4917

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.97 uM Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis ChEMBL. 23453219
IC50 (binding) > 100 uM Inhibition of HDAC1/HDAC3/HDAC5/HDAC8 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate incubated for 5 mins prior to substrate measured after 30 mins by spectrophotometric analysis ChEMBL. 23453219

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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