Detailed information for compound 1248522

Basic information

Technical information
  • TDR Targets ID: 1248522
  • Name: [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidi n-1-ylmethanone
  • MW: 346.765 | Formula: C17H15ClN2O4
  • H donors: 0 H acceptors: 3 LogP: 3.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(=O)N1CCCC1
  • InChi: 1S/C17H15ClN2O4/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
  • InChiKey: PMAZNLMYJONNEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(4-chlorophenoxy)-3-nitro-phenyl]-pyrrolidin-1-yl-methanone
  • [4-(4-chlorophenoxy)-3-nitrophenyl]-1-pyrrolidinylmethanone
  • ZINC00118724
  • SR-01000640300-1

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I 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 mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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 dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
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 hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1042 0.0961
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0303 0.021
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1143 0.1232
Trichomonas vaginalis helicase, putative 0.0008 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1042 0.0961
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1042 0.0961
Schistosoma mansoni hypothetical protein 0.0019 0.0303 0.0288
Schistosoma mansoni hypothetical protein 0.0041 0.0754 0.074
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0162 0.3222 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0303 0.0288
Trypanosoma brucei RNA helicase, putative 0.0344 0.6943 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1042 0.1111
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0303 0.0215
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0303 0.021
Brugia malayi putative malonyl-CoA decarboxylase 0.0412 0.8334 1
Echinococcus granulosus GPCR family 2 0.0019 0.0303 0.0215
Schistosoma mansoni hypothetical protein 0.0494 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0303 0.0215
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0074
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.06
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1256 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0162 0.3222 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1143 0.1235
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Onchocerca volvulus 0.0035 0.0622 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1042 0.1108
Schistosoma mansoni hypothetical protein 0.0344 0.6943 0.6939
Schistosoma mansoni hypothetical protein 0.0019 0.0303 0.0288
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0303 0.0207
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0578
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.1403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0303 0.0215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Leishmania major malonyl-coa decarboxylase-like protein 0.0162 0.3222 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0303 0.0215
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0578
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0303 0.0207
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0412 0.8334 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1143 0.1232
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1143 0.1235
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.0596
Loa Loa (eye worm) hypothetical protein 0.0412 0.8334 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1042 0.0961
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Schistosoma mansoni hypothetical protein 0.0019 0.0303 0.0288
Loa Loa (eye worm) hypothetical protein 0.0041 0.0754 0.0758
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0303 0.0215
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0608
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0754 0.0761

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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