Detailed information for compound 1411299

Basic information

Technical information
  • TDR Targets ID: 1411299
  • Name: 2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl] sulfanyl-1-piperidin-1-ylethanone
  • MW: 411.948 | Formula: C22H22ClN3OS
  • H donors: 0 H acceptors: 3 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Cc1nc2ccccc2nc1SCC(=O)N1CCCCC1
  • InChi: 1S/C22H22ClN3OS/c23-17-10-8-16(9-11-17)14-20-22(25-19-7-3-2-6-18(19)24-20)28-15-21(27)26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-15H2
  • InChiKey: KLCZWJLZZLZCCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-(1-piperidyl)ethanone
  • 2-[[3-[(4-chlorophenyl)methyl]-2-quinoxalinyl]thio]-1-(1-piperidyl)ethanone
  • 2-[[3-(4-chlorobenzyl)quinoxalin-2-yl]thio]-1-piperidino-ethanone
  • 2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-1-piperidin-1-yl-ethanone
  • G766-1604
  • NCGC00133915-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Loa Loa (eye worm) hypothetical protein 0.0028 0.0113 0.1066
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0028 0.0113 0.1066
Schistosoma mansoni hypothetical protein 0.0041 0.0219 0.0447
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0124 0.0894 0.8429
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0134 0.1262
Echinococcus granulosus aldehyde reductase 0.0022 0.0061 0.0268
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0263 0.203 0.2424
Echinococcus multilocularis carbonic anhydrase II 0.0124 0.0894 1
Brugia malayi MH2 domain containing protein 0.0144 0.106 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0124 0.0894 0.8429
Toxoplasma gondii aldose reductase, putative 0.0031 0.0134 0.0882
Echinococcus granulosus carbonic anhydrase 0.0028 0.0113 0.0876
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0057 0.0349 0.3638
Loa Loa (eye worm) oxidoreductase 0.0031 0.0134 0.1262
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0033 0.0152 0.1666
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Trypanosoma brucei carbonic anhydrase-like protein 0.0124 0.0894 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0124 0.0894 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0374 0.353
Schistosoma mansoni aldo-keto reductase 0.0031 0.0134 0.0237
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0988 0.7955 1
Plasmodium falciparum plasmepsin VI 0.0057 0.0349 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0513 0.4075 1
Plasmodium vivax aspartyl proteinase, putative 0.0057 0.0349 1
Plasmodium vivax plasmepsin IV, putative 0.0057 0.0349 1
Schistosoma mansoni aldo-keto reductase 0.0031 0.0134 0.0237
Loa Loa (eye worm) hypothetical protein 0.0031 0.0134 0.1262
Leishmania major aldo-keto reductase-like protein 0.0031 0.0134 0.0328
Echinococcus multilocularis carbonic anhydrase 0.0028 0.0113 0.0876
Echinococcus multilocularis carbonic anhydrase 0.0028 0.0113 0.0876
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0031 0.0134 0.0328
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.049 0.3885 0.4796
Schistosoma mansoni cathepsin D (A01 family) 0.0169 0.1259 0.3025
Trichomonas vaginalis conserved hypothetical protein 0.1238 1 1
Leishmania major carbonic anhydrase family protein, putative 0.0513 0.4075 1
Entamoeba histolytica carbonic anhydrase, putative 0.0513 0.4075 1
Echinococcus multilocularis aldo keto reductase 0.0031 0.0134 0.1119
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0028 0.0113 0.1066
Echinococcus granulosus hypothetical protein 0.0031 0.0134 0.1119
Loa Loa (eye worm) hypothetical protein 0.0028 0.0113 0.1066
Loa Loa (eye worm) hypothetical protein 0.006 0.0374 0.353
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Echinococcus multilocularis aldo keto reductase 0.0031 0.0134 0.1119
Loa Loa (eye worm) hypothetical protein 0.0028 0.0113 0.1066
Schistosoma mansoni carbonic anhydrase 0.0028 0.0113 0.0186
Plasmodium falciparum plasmepsin II 0.0057 0.0349 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0031 0.0134 0.1497
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0028 0.0113 0.1066
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0124 0.0894 1
Giardia lamblia Aldose reductase 0.0031 0.0134 0.5
Loa Loa (eye worm) oxidoreductase 0.0031 0.0134 0.1262
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.0152 0.1705
Trichomonas vaginalis conserved hypothetical protein 0.1238 1 1
Loa Loa (eye worm) oxidoreductase 0.0031 0.0134 0.1262
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0057 0.0349 0.0218
Loa Loa (eye worm) carbonic anhydrase 3 0.0124 0.0894 0.8429
Loa Loa (eye worm) hypothetical protein 0.0057 0.0349 0.3295
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0124 0.0894 0.8429
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Toxoplasma gondii aspartyl protease ASP1 0.0057 0.0349 1
Echinococcus granulosus carbonic anhydrase II 0.0124 0.0894 1
Loa Loa (eye worm) oxidoreductase 0.0031 0.0134 0.1262
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.106 1
Plasmodium falciparum plasmepsin IV 0.0057 0.0349 1
Echinococcus granulosus carbonic anhydrase 0.0028 0.0113 0.0876
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Chlamydia trachomatis sulfate transporter 0.0033 0.0152 0.5
Echinococcus multilocularis aldo keto reductase 0.0031 0.0134 0.1119
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.0152 0.1705
Echinococcus granulosus carbonic anhydrase 0.0028 0.0113 0.0876
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0028 0.0113 0.1066
Schistosoma mansoni carbonic anhydrase 0.0513 0.4075 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0038 0.0359
Loa Loa (eye worm) oxidoreductase 0.0031 0.0134 0.1262
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0374 0.353
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0038 0.0359
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0057 0.0349 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0033 0.0152 0.0152
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0031 0.0134 0.0328
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.106 1
Mycobacterium ulcerans carbonic anhydrase 0.0513 0.4075 0.4075
Leishmania major prostaglandin f synthase, putative 0.0031 0.0134 0.0328
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0219 0.2062
Echinococcus granulosus aldo keto reductase 0.0031 0.0134 0.1119
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0134 0.1262
Mycobacterium ulcerans oxidoreductase 0.0031 0.0134 0.0134
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0057 0.0349 0.3638
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0038 0.0359
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Schistosoma mansoni hypothetical protein 0.0028 0.0113 0.0186
Echinococcus multilocularis aldehyde reductase 0.0022 0.0061 0.0268
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0038 0.0359
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0031 0.0134 0.0181
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0057 0.0349 0.0771
Echinococcus multilocularis carbonic anhydrase 0.0028 0.0113 0.0876
Schistosoma mansoni cathepsin D (A01 family) 0.0169 0.1259 0.3025
Loa Loa (eye worm) hypothetical protein 0.0041 0.0219 0.2062
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Leishmania major carbonic anhydrase-like protein 0.0124 0.0894 0.2194
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0033 0.0152 0.1705
Echinococcus multilocularis aldo keto reductase 0.0031 0.0134 0.1119
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Mycobacterium leprae Probable transmembrane transport protein 0.024 0.184 0.4432
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0134 0.1262
Schistosoma mansoni pol-related 0.0031 0.0134 0.0237
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0033 0.0152 0.1666
Echinococcus granulosus aldo keto reductase 0.0031 0.0134 0.1119
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0374 0.353
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0124 0.0894 0.212
Onchocerca volvulus Putative sulfate transporter 0.0207 0.1577 1
Trypanosoma brucei aldo-keto reductase, putative 0.0031 0.0134 0.1497
Schistosoma mansoni carbonic anhydrase-related 0.0028 0.0113 0.0186
Trypanosoma cruzi aldo-keto reductase 0.0031 0.0134 0.1497
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0033 0.0152 0.0152
Echinococcus granulosus aldo keto reductase 0.0031 0.0134 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Plasmodium falciparum plasmepsin I 0.0057 0.0349 1
Schistosoma mansoni carbonic anhydrase-related 0.0028 0.0113 0.0186
Trypanosoma brucei prostaglandin f synthase 0.0031 0.0134 0.1497
Mycobacterium ulcerans integral membrane transporter 0.0033 0.0152 0.0152
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0124 0.0894 0.212
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0134 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.024 0.184 0.2182
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0028 0.0113 0.1066
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0028 0.0113 0.1066
Schistosoma mansoni carbonic anhydrase-related 0.0028 0.0113 0.0186
Onchocerca volvulus 0.0207 0.1577 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0057 0.0349 0.3295
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0134 0.1262
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0134 0.1119
Giardia lamblia Aldose reductase 0.0031 0.0134 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3981 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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