Detailed information for compound 663727

Basic information

Technical information
  • TDR Targets ID: 663727
  • Name: (4-nitrophenyl)methyl 4-[(4-fluorophenyl)amin o]-4-oxobutanoate
  • MW: 346.31 | Formula: C17H15FN2O5
  • H donors: 1 H acceptors: 4 LogP: 2.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)F)CCC(=O)OCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H15FN2O5/c18-13-3-5-14(6-4-13)19-16(21)9-10-17(22)25-11-12-1-7-15(8-2-12)20(23)24/h1-8H,9-11H2,(H,19,21)
  • InChiKey: HWGKNXMDIQPFBS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-nitrophenyl)methyl 4-[(4-fluorophenyl)amino]-4-oxo-butanoate
  • 4-[(4-fluorophenyl)amino]-4-oxobutanoic acid (4-nitrophenyl)methyl ester
  • 4-[(4-fluorophenyl)amino]-4-keto-butyric acid (4-nitrobenzyl) ester
  • MLS000663892
  • SMR000292391
  • ZINC00466771
  • 4-nitrobenzyl 4-[(4-fluorophenyl)amino]-4-oxobutanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
Leishmania major hypothetical protein, conserved 0.003 0.0886 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 0.3462 0.2827
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2922 0.1423
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3462 0.0763
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0886 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.1802 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2922 0.2922
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.1802 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.1517 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.1802 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3462 0.2827
Brugia malayi RNA binding protein 0.0062 0.3462 0.3462
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2922 0.2234
Echinococcus granulosus tar DNA binding protein 0.0062 0.3462 0.2109
Loa Loa (eye worm) acetyltransferase 0.0141 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1802 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.1802 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3462 0.0763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2922 0.1423
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.1517 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3462 0.2827
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.1517 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0141 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3462 0.0763
Echinococcus granulosus histone acetyltransferase KAT2B 0.0137 0.9674 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.3462 0.0763
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3462 0.0763
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0886 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3462 0.0763
Brugia malayi hypothetical protein 0.003 0.0886 0.0886
Brugia malayi TAR-binding protein 0.0062 0.3462 0.3462
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3462 0.3462
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0886 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.0418 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.8184 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
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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