Detailed information for compound 1273184

Basic information

Technical information
  • TDR Targets ID: 1273184
  • Name: 2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1- yl]-1-pyrrolidin-1-ylethanone
  • MW: 368.468 | Formula: C21H21FN2OS
  • H donors: 0 H acceptors: 1 LogP: 4.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CSc1cn(c2c1cccc2)CC(=O)N1CCCC1
  • InChi: 1S/C21H21FN2OS/c22-17-7-5-6-16(12-17)15-26-20-13-24(19-9-2-1-8-18(19)20)14-21(25)23-10-3-4-11-23/h1-2,5-9,12-13H,3-4,10-11,14-15H2
  • InChiKey: KXGUDFYGHSCORF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-yl-ethanone
  • 2-[3-[(3-fluorophenyl)methylthio]-1-indolyl]-1-1-pyrrolidinylethanone
  • 2-[3-[(3-fluorobenzyl)thio]indol-1-yl]-1-pyrrolidin-1-yl-ethanone
  • E587-0167
  • NCGC00123111-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0174 0.2063
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0107 0.0345 0.5954
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0023 0.0376
Echinococcus granulosus tar DNA binding protein 0.0064 0.0187 0.3217
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0103 0.033 0.5698
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0201
Giardia lamblia Cysteinyl-tRNA synthetase 0.004 0.01 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0023 0.1253
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0174 0.2063
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0012 0.0062
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0023 0.0284
Echinococcus granulosus transcription factor btf3 0.0035 0.0083 0.1403
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0023 0.0199
Brugia malayi intermediate filament protein 0.0027 0.0053 0.0571
Entamoeba histolytica hypothetical protein 0.0043 0.0113 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.004 0.01 0.8647
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0083 0.7982
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0023 0.037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0174 0.2132
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0113 0.1776
Plasmodium falciparum cysteine--tRNA ligase 0.004 0.01 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.004 0.01 0.1562
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0023 0.0376
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.004 0.01 1
Entamoeba histolytica transcription factor BTF3, putative 0.0035 0.0083 0.6652
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2752 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0083 0.6652
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0083 0.7982
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0023 0.0011
Echinococcus multilocularis geminin 0.0171 0.0578 1
Plasmodium falciparum cysteine--tRNA ligase 0.004 0.01 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0023 0.1253
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Schistosoma mansoni intermediate filament proteins 0.0027 0.0053 0.0727
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0023 0.0376
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0012 0.0148
Brugia malayi TAR-binding protein 0.0064 0.0187 0.2228
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0236 0.0815 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.004 0.01 0.0077
Echinococcus multilocularis GPCR, family 2 0.0019 0.0023 0.0376
Echinococcus granulosus geminin 0.0171 0.0578 1
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0083 0.1014
Brugia malayi follicle stimulating hormone receptor 0.0236 0.0815 1
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0083 0.7982
Leishmania major basic transcription factor 3a, putative 0.0035 0.0083 0.7982
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0022
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0104 0.1202
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2752 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Loa Loa (eye worm) hypothetical protein 0.0027 0.0051 0.063
Echinococcus granulosus intermediate filament protein 0.0027 0.0053 0.0892
Schistosoma mansoni ap endonuclease 0.0019 0.0023 0.0196
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0023 0.0376
Schistosoma mansoni hypothetical protein 0.0171 0.0578 1
Entamoeba histolytica hypothetical protein 0.0043 0.0113 1
Echinococcus multilocularis cysteinyl tRNA synthetase 0.004 0.01 0.1713
Brugia malayi beta-NAC-like protein 0.0035 0.0083 0.0935
Brugia malayi RNA binding protein 0.0064 0.0187 0.2228
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0113 0.1923
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3094
Loa Loa (eye worm) hypothetical protein 0.0027 0.0053 0.0653
Schistosoma mansoni hypothetical protein 0.0041 0.0104 0.1628
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0113 0.1923
Echinococcus granulosus cysteinyl tRNA synthetase 0.004 0.01 0.1713
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0023 0.037
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0023 0.0203
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0201
Loa Loa (eye worm) hypothetical protein 0.0019 0.0023 0.0288
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.004 0.01 0.1232
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.004 0.01 1
Schistosoma mansoni lamin 0.0027 0.0053 0.0727
Schistosoma mansoni hypothetical protein 0.0043 0.0113 0.1776
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0053 0.0571
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0053 0.0653
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0201
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3094
Echinococcus multilocularis lamin 0.0027 0.0053 0.0892
Toxoplasma gondii exonuclease III APE 0.0019 0.0023 0.1253
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0201
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0023 0.1253
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0187 0.2296
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0023 0.0203
Echinococcus granulosus lamin 0.0027 0.0053 0.0892
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3094
Echinococcus granulosus lamin dm0 0.0027 0.0053 0.0892
Schistosoma mansoni lamin 0.0027 0.0053 0.0727
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0083 0.7982
Entamoeba histolytica hypothetical protein 0.0043 0.0113 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0023 0.1253
Echinococcus multilocularis lamin dm0 0.0027 0.0053 0.0892
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0012 0.0178
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3094
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0007 0.0087
Leishmania major cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Onchocerca volvulus 0.004 0.01 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0012 0.0178
Loa Loa (eye worm) RNA binding protein 0.0064 0.0187 0.2296
Entamoeba histolytica hypothetical protein 0.0043 0.0113 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.004 0.01 0.1562
Schistosoma mansoni transcription factor btf3 0.0035 0.0083 0.1247
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Treponema pallidum cysteinyl-tRNA synthetase 0.004 0.01 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0187 0.2296
Echinococcus multilocularis musashi 0.0027 0.0053 0.0892
Loa Loa (eye worm) hypothetical protein 0.004 0.01 0.1232
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Schistosoma mansoni ap endonuclease 0.0019 0.0023 0.0196
Brugia malayi cysteinyl tRNA synthetase protein 1 0.004 0.01 0.1156
Brugia malayi hypothetical protein 0.0043 0.0113 0.1305
Brugia malayi isocitrate dehydrogenase 0.0016 0.0012 0.0062
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3094
Plasmodium vivax cysteine--tRNA ligase, putative 0.004 0.01 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0023 0.0288
Loa Loa (eye worm) hypothetical protein 0.006 0.0174 0.2132
Chlamydia trachomatis cysteine--tRNA ligase 0.004 0.01 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0187 0.2228
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Schistosoma mansoni hypothetical protein 0.0171 0.0578 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0023 0.1253
Schistosoma mansoni retinoic acid receptor RXR 0.0107 0.0345 0.5881
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0083 0.7982
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0053 0.0653
Loa Loa (eye worm) hypothetical protein 0.0041 0.0104 0.1278
Echinococcus multilocularis transcription factor btf3 0.0035 0.0083 0.1403
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0083 0.7982
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Echinococcus granulosus leucyl tRNA synthetase 0.004 0.01 0.1713
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0187 0.3217
Echinococcus granulosus GPCR family 2 0.0019 0.0023 0.0376
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0023 0.1253

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9093 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.8078 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 70.7946 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

Species name Source Reference Is orphan
Homo sapiens 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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