Detailed information for compound 1331052

Basic information

Technical information
  • TDR Targets ID: 1331052
  • Name: 2-methyl-N-(3-piperidin-1-ylsulfonylphenyl)qu inoline-4-carboxamide
  • MW: 409.501 | Formula: C22H23N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc2ccccc2c(c1)C(=O)Nc1cccc(c1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C22H23N3O3S/c1-16-14-20(19-10-3-4-11-21(19)23-16)22(26)24-17-8-7-9-18(15-17)29(27,28)25-12-5-2-6-13-25/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,24,26)
  • InChiKey: UNPKFFDRRLZODH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methyl-N-[3-(1-piperidylsulfonyl)phenyl]quinoline-4-carboxamide
  • 2-methyl-N-[3-(1-piperidylsulfonyl)phenyl]-4-quinolinecarboxamide
  • 2-methyl-N-(3-piperidinosulfonylphenyl)cinchoninamide
  • MLS000774192
  • SMR000364997

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.17 1
Brugia malayi hypothetical protein 0.0055 0.17 0.2417
Schistosoma mansoni hypothetical protein 0.0049 0.1452 0.2064
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0194 0.6871 0.977
Brugia malayi hypothetical protein 0.0036 0.097 0.1379
Loa Loa (eye worm) hypothetical protein 0.0043 0.1261 0.1793
Loa Loa (eye worm) hypothetical protein 0.0055 0.17 0.2417
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.17 1
Brugia malayi N-terminal motif family protein 0.0197 0.6971 0.9911
Schistosoma mansoni tar DNA-binding protein 0.0198 0.7033 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1261 0.1793
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1261 0.1793
Loa Loa (eye worm) hypothetical protein 0.0043 0.1261 0.1793
Brugia malayi TAR-binding protein 0.0198 0.7033 1
Brugia malayi beta-lactamase family protein 0.0043 0.1261 0.1793
Schistosoma mansoni hypothetical protein 0.0049 0.1452 0.2064
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0563 0.0801
Echinococcus granulosus tar DNA binding protein 0.0198 0.7033 1
Schistosoma mansoni tar DNA-binding protein 0.0198 0.7033 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0194 0.6871 0.977
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0154 0.5368 0.7633
Mycobacterium ulcerans hypothetical protein 0.0043 0.1261 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0198 0.7033 1
Brugia malayi beta-lactamase 0.0043 0.1261 0.1793
Loa Loa (eye worm) hypothetical protein 0.0043 0.1261 0.1793
Loa Loa (eye worm) beta-lactamase 0.0043 0.1261 0.1793
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 0.5368 0.7633
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4032 0.5732
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1261 0.5
Echinococcus multilocularis GPCR, family 2 0.0049 0.1452 0.2064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0194 0.6871 0.977
Loa Loa (eye worm) hypothetical protein 0.0043 0.1261 0.1793
Leishmania major hypothetical protein, conserved 0.0055 0.17 1
Schistosoma mansoni tar DNA-binding protein 0.0198 0.7033 1
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.17 1
Brugia malayi RNA binding protein 0.0198 0.7033 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.3556 0.5055
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 0.5368 0.7633
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0194 0.6871 0.977
Loa Loa (eye worm) hypothetical protein 0.0197 0.6971 0.9911
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0194 0.6871 0.977
Schistosoma mansoni hypothetical protein 0.0049 0.1452 0.2064
Schistosoma mansoni hypothetical protein 0.0049 0.1452 0.2064
Toxoplasma gondii ABC1 family protein 0.0043 0.1261 0.7417
Mycobacterium leprae Probable lipase LipE 0.0043 0.1261 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.1452 0.2064
Schistosoma mansoni tar DNA-binding protein 0.0198 0.7033 1
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.17 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0194 0.6871 0.977
Mycobacterium ulcerans lipase LipD 0.0043 0.1261 0.5
Onchocerca volvulus 0.0043 0.1261 0.1809
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0563 0.0801
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.17 0.5
Loa Loa (eye worm) TAR-binding protein 0.0198 0.7033 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.1261 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.3556 0.5055
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1261 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.1452 0.2064
Onchocerca volvulus 0.0043 0.1261 0.1809
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.1452 0.2064
Loa Loa (eye worm) hypothetical protein 0.0043 0.1261 0.1793
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1261 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.17 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1261 0.1793
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0194 0.6871 0.977
Trichomonas vaginalis esterase, putative 0.0043 0.1261 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.4032 0.5732
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1261 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1261 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.1452 0.2064
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1261 0.5
Loa Loa (eye worm) RNA binding protein 0.0198 0.7033 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0194 0.6871 0.977
Schistosoma mansoni tar DNA-binding protein 0.0198 0.7033 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4032 0.5732
Schistosoma mansoni hypothetical protein 0.0025 0.0563 0.0801
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0197 0.6971 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.1452 0.2064
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1261 0.5
Schistosoma mansoni hypothetical protein 0.0105 0.3556 0.5055
Brugia malayi beta-lactamase family protein 0.0043 0.1261 0.1793
Echinococcus multilocularis tar DNA binding protein 0.0198 0.7033 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0194 0.6871 0.977
Brugia malayi Latrophilin receptor protein 2 0.0049 0.1452 0.2064
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1261 0.1793
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1261 0.1793
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.1452 0.2064
Echinococcus granulosus GPCR family 2 0.0049 0.1452 0.2064
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0198 0.7033 1
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.17 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1452 0.2064
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1261 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.5368 0.7633
Onchocerca volvulus 0.0043 0.1261 0.1809
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1261 0.1793
Loa Loa (eye worm) hypothetical protein 0.0043 0.1261 0.1793

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 5.2213 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) 7.5193 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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