Detailed information for compound 1705767

Basic information

Technical information
  • TDR Targets ID: 1705767
  • Name: (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-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: CCC([C@@H](C(=O)O)NC(=O)Nc1ccccc1F)C
  • InChi: 1S/C13H17FN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-7-5-4-6-9(10)14/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,11-/m0/s1
  • InChiKey: SSOSEXFMSKRGIJ-LYNSQETBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methyl-pentanoic acid
  • (2S)-2-[[[(2-fluorophenyl)amino]-oxomethyl]amino]-3-methylpentanoic acid
  • (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methyl-valeric acid
  • SMR000415932
  • STOCK1N-64648
  • (S)-2-[3-(2-Fluoro-phenyl)-ureido]-3-methyl-pentanoic acid
  • MLS000779239

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Schistosoma mansoni ap endonuclease 0.002 0.0844 0.1268
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3301 0.3301
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0627 0.1478
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0844 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0844 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Schistosoma mansoni hypothetical protein 0.0103 0.6654 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3301 0.4961
Loa Loa (eye worm) hypothetical protein 0.0048 0.2772 0.2772
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0844 0.0844
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3301 0.4961
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0627 0.0942
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0844 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.2772 0.6535
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.7854 0.7854
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.2772 0.6535
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3301 0.7783
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Brugia malayi MH2 domain containing protein 0.012 0.7854 0.7854
Echinococcus multilocularis GPCR, family 2 0.0048 0.2772 0.6535
Brugia malayi TAR-binding protein 0.0069 0.4241 0.4241
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0844 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0844 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0844 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.4241 0.4241
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0844 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0844 0.0844
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.7854 0.7854
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0844 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0844 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.2772 0.6535
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0627 0.1478
Toxoplasma gondii exonuclease III APE 0.002 0.0844 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Schistosoma mansoni ap endonuclease 0.002 0.0844 0.1268
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0844 1
Loa Loa (eye worm) 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 tar DNA binding protein 0.0069 0.4241 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3301 0.7783
Brugia malayi isocitrate dehydrogenase 0.0017 0.0627 0.0627
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Loa Loa (eye worm) TAR-binding protein 0.0069 0.4241 0.4241
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0844 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.6654 0.6654
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.2772 0.2772
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0844 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.2772 0.4165
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0627 0.0627
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3301 0.7783
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3301 0.7783
Loa Loa (eye worm) hypothetical protein 0.0151 1 1
Loa Loa (eye worm) RNA binding protein 0.0069 0.4241 0.4241
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.4241 0.4241
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0844 0.5
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
Brugia malayi Latrophilin receptor protein 2 0.0048 0.2772 0.2772
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.6654 0.6654
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0844 0.199
Schistosoma mansoni tar DNA-binding protein 0.0069 0.4241 0.6374
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0844 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3301 0.4961
Echinococcus multilocularis tar DNA binding protein 0.0069 0.4241 1
Brugia malayi RNA binding protein 0.0069 0.4241 0.4241
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0627 0.1478
Echinococcus granulosus GPCR family 2 0.0048 0.2772 0.6535

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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