Detailed information for compound 269957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.473 | Formula: C21H29N3O4
  • H donors: 2 H acceptors: 5 LogP: 3.94 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)c1ccc(cc1)C#N)CN(C=O)O
  • InChi: 1S/C21H29N3O4/c1-5-6-7-17(13-24(28)14-25)20(27)23-19(21(2,3)4)18(26)16-10-8-15(12-22)9-11-16/h8-11,14,17,19,28H,5-7,13H2,1-4H3,(H,23,27)/t17-,19-/m1/s1
  • InChiKey: UQNRUULZGWBZMV-IEBWSBKVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli peptide deformylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium yoelii polypeptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Wolbachia endosymbiont of Brugia malayi peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Treponema pallidum polypeptide deformylase (def) Get druggable targets OG5_128237 All targets in OG5_128237
Chlamydia trachomatis peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium vivax peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium berghei peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium falciparum peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium ulcerans peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium knowlesi peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Neospora caninum Peptide deformylase, related Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) Get druggable targets OG5_128237 All targets in OG5_128237
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) nuclear hormone receptor family member nhr-40 0.0014 0.0087 0.0087
Brugia malayi Synaptic glycoprotein SC2 0.0022 0.0183 0.0544
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.027 0.3363 0.595
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0014 0.0087 0.0258
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0014 0.0087 0.0154
Echinococcus multilocularis carbonic anhydrase 0.0172 0.2107 0.3728
Brugia malayi ecdysteroid receptor 0.0014 0.0087 0.0258
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.3482 0.5
Brugia malayi nuclear receptor NHR-88 0.0014 0.0087 0.0258
Loa Loa (eye worm) steroid hormone receptor 0.0014 0.0087 0.0087
Schistosoma mansoni thyroid hormone receptor 0.0014 0.0087 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0014 0.0087 0.0258
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0014 0.0087 0.0154
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0014 0.0087 0.0258
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0014 0.0087 0.0154
Schistosoma mansoni carbonic anhydrase-related 0.0172 0.2107 0.3728
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0155 0.1896 1
Onchocerca volvulus 0.0022 0.0183 0.4384
Schistosoma mansoni hypothetical protein 0.0186 0.2284 0.4042
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0022 0.0183 0.0324
Schistosoma mansoni coup transcription factor 0.0014 0.0087 0.0154
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Echinococcus granulosus ecdysone induced protein 78C 0.0014 0.0087 0.0154
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0306 0.0306
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0014 0.0087 0.0154
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0155 0.1896 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0014 0.0087 0.0154
Echinococcus granulosus carbonic anhydrase 0.0172 0.2107 0.3728
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.027 0.3363 0.3363
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0014 0.0087 0.0258
Echinococcus granulosus geminin 0.0186 0.2284 0.4042
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0014 0.0087 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0014 0.0087 0.0258
Echinococcus multilocularis synaptic glycoprotein sc2 0.0022 0.0183 0.0324
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0014 0.0087 0.0087
Plasmodium falciparum peptide deformylase 0.0279 0.3482 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0155 0.1896 0.2995
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0014 0.0087 0.0154
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0155 0.1896 0.5386
Schistosoma mansoni cpg binding protein 0.0033 0.0329 0.0583
Echinococcus multilocularis ecdysone induced protein 78C 0.0014 0.0087 0.0154
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0155 0.1896 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.027 0.3363 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0014 0.0087 0.0154
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0014 0.0087 0.0087
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0172 0.2107 0.2107
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0003 0.0005
Schistosoma mansoni carbonic anhydrase-related 0.0172 0.2107 0.3728
Schistosoma mansoni cpg binding protein 0.0033 0.0329 0.0583
Schistosoma mansoni RAR-like nuclear receptor 0.0014 0.0087 0.0154
Brugia malayi photoreceptor-specific nuclear receptor 0.0014 0.0087 0.0258
Brugia malayi CXXC zinc finger family protein 0.0031 0.0306 0.0911
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0014 0.0087 0.0154
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0014 0.0087 0.0087
Onchocerca volvulus 0.0031 0.0306 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.2107 0.2107
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 0.0087 0.0154
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0022 0.0183 0.0324
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0003 0.0005
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0014 0.0087 0.0087
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0014 0.0087 0.0154
Brugia malayi Putative carbonic anhydrase 5 precursor 0.027 0.3363 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0014 0.0087 0.0154
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0014 0.0087 0.0154
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.3482 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.1896 0.1896
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0014 0.0087 0.0154
Echinococcus granulosus carbonic anhydrase 0.0172 0.2107 0.3728
Schistosoma mansoni thyroid hormone receptor 0.0014 0.0087 0.0154
Giardia lamblia Synaptic glycoprotein SC2 0.0022 0.0183 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 0.0087 0.0154
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0014 0.0087 0.0087
Echinococcus granulosus cpg binding protein 0.0033 0.0329 0.0583
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0155 0.1896 0.5637
Echinococcus multilocularis carbonic anhydrase 0.0172 0.2107 0.3728
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0014 0.0087 0.0258
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0014 0.0087 0.0258
Toxoplasma gondii hypothetical protein 0.0279 0.3482 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0028 0.0049
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0014 0.0087 0.0154
Schistosoma mansoni steroid hormone receptor ad4bp 0.0014 0.0087 0.0154
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.1268 0.3413
Trypanosoma brucei Peptide deformylase 2 0.0106 0.1268 0.3413
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.1268 0.3413
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0155 0.1896 0.5192
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.1268 0.3413
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0172 0.2107 0.6266
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.027 0.3363 0.595
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.0668 0.1469
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0172 0.2107 0.6266
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0014 0.0087 0.0154
Loa Loa (eye worm) carbonic anhydrase 3 0.027 0.3363 0.3363
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0155 0.1896 1
Loa Loa (eye worm) histone methyltransferase 0.001 0.0028 0.0028
Echinococcus granulosus dnaJ subfamily B 0.0448 0.5652 1
Schistosoma mansoni carbonic anhydrase-related 0.0172 0.2107 0.3728
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.0759 0.1343
Trypanosoma brucei carbonic anhydrase-like protein 0.027 0.3363 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.027 0.3363 1
Echinococcus granulosus FTZ F1 alpha 0.0014 0.0087 0.0154
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0172 0.2107 0.6266
Brugia malayi steroid hormone receptor 0.0014 0.0087 0.0258
Schistosoma mansoni hypothetical protein 0.0172 0.2107 0.3728
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0014 0.0087 0.0258
Loa Loa (eye worm) hypothetical protein 0.0022 0.0183 0.0183
Echinococcus multilocularis carbonic anhydrase 0.0172 0.2107 0.3728
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0014 0.0087 0.0154
Schistosoma mansoni cpg binding protein 0.0031 0.0306 0.0542
Echinococcus multilocularis cpg binding protein 0.0033 0.0329 0.0583
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0022 0.0183 0.0324
Schistosoma mansoni nuclear hormone receptor 0.0014 0.0087 0.0154
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0026 0.0078
Brugia malayi nuclear hormone receptor 0.0014 0.0087 0.0258
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Brugia malayi Steroid receptor seven-up type 2 0.0014 0.0087 0.0258
Toxoplasma gondii hypothetical protein 0.0172 0.2107 0.5833
Mycobacterium ulcerans peptide deformylase 0.0279 0.3482 1
Echinococcus multilocularis dnaJ subfamily B 0.0448 0.5652 1
Chlamydia trachomatis peptide deformylase 0.0279 0.3482 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.1268 0.3413
Brugia malayi Nuclear hormone receptor-like 1 0.0014 0.0087 0.0258
Schistosoma mansoni retinoic acid receptor RXR 0.0014 0.0087 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0014 0.0087 0.0258
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0014 0.0087 0.0258
Treponema pallidum polypeptide deformylase (def) 0.0279 0.3482 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0014 0.0087 0.0154
Echinococcus granulosus carbonic anhydrase II 0.027 0.3363 0.595
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0172 0.2107 0.6266
Plasmodium vivax peptide deformylase, putative 0.0279 0.3482 1
Echinococcus granulosus carbonic anhydrase 0.0172 0.2107 0.3728
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0022 0.0183 0.0324
Echinococcus multilocularis FTZ F1 alpha 0.0014 0.0087 0.0154
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.1268 0.3413
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0003 0.0005
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0155 0.1896 0.5386
Loa Loa (eye worm) hypothetical protein 0.0172 0.2107 0.2107
Echinococcus granulosus synaptic glycoprotein sc2 0.0022 0.0183 0.0324
Schistosoma mansoni hypothetical protein 0.0448 0.5652 1
Schistosoma mansoni carbonic anhydrase 0.0172 0.2107 0.3728
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.027 0.3363 1
Plasmodium falciparum carbonic anhydrase 0.0172 0.2107 0.5833
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0014 0.0087 0.0087
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0028 0.0049
Leishmania major carbonic anhydrase-like protein 0.027 0.3363 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0172 0.2107 0.6266
Loa Loa (eye worm) hypothetical protein 0.0022 0.0183 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0014 0.0087 0.0258
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0014 0.0087 0.0154
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.3482 0.5
Schistosoma mansoni hypothetical protein 0.0186 0.2284 0.4042
Echinococcus multilocularis carbonic anhydrase II 0.027 0.3363 0.595
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0155 0.1896 0.5386
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0003 0.0005
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0003 0.0005
Echinococcus multilocularis geminin 0.0186 0.2284 0.4042
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0014 0.0087 0.0258
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0014 0.0087 0.0258

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme ChEMBL. 14684298
IC50 (binding) = 7 nM Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme ChEMBL. 14684298
MIC (functional) = 3.1 uM Minimum inhibitory concentration required for primary screening against in-house strain of Staphylococcus capitis tested in vitro ChEMBL. 14684298
MIC (functional) = 6.25 uM Minimum inhibitory concentration required for primary screening against in-house strain of Escherichia coli tested in vitro ChEMBL. 14684298
MIC (functional) = 6.25 uM Minimum inhibitory concentration required for primary screening against in-house strain of Escherichia coli tested in vitro ChEMBL. 14684298

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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