Detailed information for compound 1285817

Basic information

Technical information
  • TDR Targets ID: 1285817
  • Name: (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-met hylpentanoic acid
  • MW: 268.284 | Formula: C13H17FN2O3
  • H donors: 3 H acceptors: 3 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)Nc1ccccc1F)C
  • InChi: 1S/C13H17FN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-6-4-3-5-9(10)14/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
  • InChiKey: PCLXFCAGUOWYSZ-NSHDSACASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methyl-pentanoic acid
  • (2S)-2-[[[(2-fluorophenyl)amino]-oxomethyl]amino]-4-methylpentanoic acid
  • (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methyl-valeric acid
  • (S)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid
  • MLS000552100
  • SMR000145824
  • STOCK1N-64398

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
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Loa Loa (eye worm) hypothetical protein 0.0048 0.2772 0.2772
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3301 0.4961
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0844 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0844 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.2772 0.6535
Brugia malayi MH2 domain containing protein 0.012 0.7854 0.7854
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.4241 0.4241
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0844 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0844 1
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0844 0.0844
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0627 0.0942
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0844 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3301 0.3301
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0844 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.6654 0.6654
Echinococcus multilocularis GPCR, family 2 0.0048 0.2772 0.6535
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.2772 0.6535
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0844 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0627 0.1478
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0844 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Schistosoma mansoni hypothetical protein 0.0103 0.6654 1
Echinococcus granulosus tar DNA binding protein 0.0069 0.4241 1
Brugia malayi Latrophilin receptor protein 2 0.0048 0.2772 0.2772
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.2772 0.6535
Echinococcus granulosus GPCR family 2 0.0048 0.2772 0.6535
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3301 0.4961
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3301 0.4961
Schistosoma mansoni ap endonuclease 0.002 0.0844 0.1268
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0844 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0844 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.2772 0.2772
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0844 0.199
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3301 0.7783
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.2772 0.2772
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Loa Loa (eye worm) TAR-binding protein 0.0069 0.4241 0.4241
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0844 0.199
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0627 0.0627
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0844 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.0627 0.0627
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0627 0.0627
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.7854 0.7854
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3301 0.7783
Toxoplasma gondii exonuclease III APE 0.002 0.0844 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3301 0.7783
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3301 0.3301
Brugia malayi TAR-binding protein 0.0069 0.4241 0.4241
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3301 0.7783
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.4241 0.4241
Loa Loa (eye worm) RNA binding protein 0.0069 0.4241 0.4241
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.7854 0.7854
Schistosoma mansoni ap endonuclease 0.002 0.0844 0.1268
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0627 0.1478
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0844 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.6654 0.6654
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0844 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0844 0.0844
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0844 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Brugia malayi RNA binding protein 0.0069 0.4241 0.4241
Echinococcus multilocularis tar DNA binding protein 0.0069 0.4241 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.2772 0.6535

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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