Detailed information for compound 1349447

Basic information

Technical information
  • TDR Targets ID: 1349447
  • Name: N-(2-methyl-6-propan-2-ylphenyl)-1-methylsulf onyl-3,4-dihydro-2H-quinoline-6-carboxamide
  • MW: 386.508 | Formula: C21H26N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)CCCN2S(=O)(=O)C)Nc1c(C)cccc1C(C)C
  • InChi: 1S/C21H26N2O3S/c1-14(2)18-9-5-7-15(3)20(18)22-21(24)17-10-11-19-16(13-17)8-6-12-23(19)27(4,25)26/h5,7,9-11,13-14H,6,8,12H2,1-4H3,(H,22,24)
  • InChiKey: YVSQACKYCJJGOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-isopropyl-6-methyl-phenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
  • N-(2-isopropyl-6-methylphenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
  • N-(2-isopropyl-6-methyl-phenyl)-1-mesyl-3,4-dihydro-2H-quinoline-6-carboxamide
  • N-(2-methyl-6-propan-2-yl-phenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
  • D256-0825
  • NCGC00117755-01
  • T5924601

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei phosphoglycerate kinase, putative 0.0061 0.0762 0.3173
Trichomonas vaginalis dullard protein, putative 0.0012 0.0025 0.006
Loa Loa (eye worm) hypothetical protein 0.0043 0.0501 0.1932
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0012 0.0025 0.0002
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0165 0.2347 0.5664
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.2497 0.962
Trypanosoma cruzi small ubiquitin protein, putative 0.003 0.0294 0.1158
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0165 0.2347 0.5
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0294 0.0708
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0558 0.2295
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0165 0.2347 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0623 0.1503
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.2595 0.6263
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.4144 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.2347 0.9044
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0182 0.2595 0.624
Loa Loa (eye worm) beta-lactamase 0.0043 0.0501 0.1932
Plasmodium vivax small ubiquitin-related modifier, putative 0.003 0.0294 0.1158
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0623 0.1503
Echinococcus multilocularis peregrin 0.0033 0.0336 0.0336
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0271 0.0271
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.1248 0.1248
Loa Loa (eye worm) hypothetical protein 0.0043 0.0501 0.1932
Echinococcus granulosus Carboxy terminal domain RNA polymerase II 0.0012 0.0025 0.0025
Schistosoma mansoni phosphoglycerate kinase 0.0165 0.2347 0.233
Loa Loa (eye worm) SMO-1 protein 0.003 0.0294 0.1131
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0501 0.048
Echinococcus multilocularis 0.0012 0.0025 0.0025
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.2595 0.6263
Onchocerca volvulus Alhambra homolog 0.0028 0.0271 0.1045
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0271 0.0271
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0728 0.2805
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0012 0.0025 0.006
Brugia malayi jmjC domain containing protein 0.0093 0.1248 0.4807
Trypanosoma brucei small ubiquitin-related modifier 0.003 0.0294 0.1158
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0558 0.1294
Echinococcus multilocularis Small ubiquitin modifier 2 0.003 0.0294 0.0294
Toxoplasma gondii small ubiquitin family modifier, putative 0.003 0.0294 0.1158
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.1944 0.6888
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0182 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0025 0.0095
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.0762 0.3173
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.2595 0.6263
Chlamydia trachomatis phosphoglycerate kinase 0.0165 0.2347 0.5
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0959 0.0938
Entamoeba histolytica ubiquitin like protein 0.003 0.0294 0.0708
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.2595 0.6263
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0762 0.3173
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.1248 0.1248
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.2595 0.6263
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0501 0.1932
Trichomonas vaginalis esterase, putative 0.0043 0.0501 0.121
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.2595 0.6263
Onchocerca volvulus 0.0043 0.0501 0.1932
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.003 0.0294 0.0272
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein 0.0012 0.0025 0.006
Brugia malayi MH2 domain containing protein 0.0144 0.2029 0.7816
Brugia malayi jmjC domain containing protein 0.0034 0.0361 0.1393
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.2595 0.6263
Loa Loa (eye worm) hypothetical protein 0.0043 0.0501 0.1932
Onchocerca volvulus 0.0182 0.2595 1
Brugia malayi Bromodomain containing protein 0.0033 0.0336 0.1295
Echinococcus multilocularis phosphoglycerate kinase 1 0.0165 0.2347 0.2347
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0012 0.0025 0.0002
Echinococcus granulosus phosphoglycerate kinase 1 0.0165 0.2347 0.2347
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0271 0.1061
Treponema pallidum fructose-bisphosphate aldolase 0.0284 0.4144 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0623 0.2575
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0165 0.2347 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Trypanosoma brucei phosphoglycerate kinase 0.0165 0.2347 1
Schistosoma mansoni microtubule-associated protein tau 0.067 1 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0271 0.0249
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0762 0.3173
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0361 0.1393
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0361 0.0361
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0361 0.0361
Giardia lamblia Fructose-bisphosphate aldolase 0.0284 0.4144 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0501 0.1932
Trypanosoma brucei phosphoglycerate kinase 0.0165 0.2347 1
Leishmania major small ubiquitin protein, putative 0.003 0.0294 0.1158
Echinococcus granulosus peregrin 0.0033 0.0336 0.0336
Brugia malayi beta-lactamase family protein 0.0043 0.0501 0.1932
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0271 0.1061
Entamoeba histolytica phosphoglycerate kinase, putative 0.0165 0.2347 0.5664
Toxoplasma gondii ABC1 family protein 0.0043 0.0501 0.2053
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0501 0.121
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0361 0.034
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0182 0.2595 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.2497 0.2497
Giardia lamblia Phosphoglycerate kinase 0.0165 0.2347 0.5638
Brugia malayi Phosphoglycerate kinase 0.0165 0.2347 0.9044
Brugia malayi Ubiquitin-like protein SMT3 0.003 0.0294 0.1131
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0126 0.1747 0.3504
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0501 0.121
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.1944 0.7813
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0012 0.0025 0.006
Onchocerca volvulus 0.0043 0.0501 0.1932
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0623 0.2575
Trypanosoma cruzi small ubiquitin protein, putative 0.003 0.0294 0.1158
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0623 0.2575
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0501 0.2053
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.1944 0.4059
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0012 0.0025 0.006
Loa Loa (eye worm) hypothetical protein 0.0012 0.0022 0.0086
Schistosoma mansoni hypothetical protein 0.0028 0.0271 0.0249
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.2497 0.248
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0501 0.121
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0501 0.2053
Brugia malayi beta-lactamase family protein 0.0043 0.0501 0.1932
Brugia malayi PHD-finger family protein 0.0028 0.0271 0.1045
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0623 0.0623
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0691 0.1667
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0012 0.0025 0.006
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0501 0.0501
Loa Loa (eye worm) acetyltransferase 0.0175 0.2497 0.962
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0558 0.1346
Loa Loa (eye worm) hypothetical protein 0.0028 0.0271 0.1045
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0271 0.1045
Giardia lamblia Sentrin 0.003 0.0294 0.0653
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2029 0.7816
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.4144 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.2422 0.2422
Plasmodium vivax phosphoglycerate kinase, putative 0.0165 0.2347 1
Leishmania major phosphoglycerate kinase C, glycosomal 0.0165 0.2347 1
Schistosoma mansoni phosphoglycerate kinase 0.0165 0.2347 0.233
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0501 0.0501
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4055 1
Echinococcus granulosus Small ubiquitin modifier 2 0.003 0.0294 0.0294
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0165 0.2347 1
Leishmania major phosphoglycerate kinase B, cytosolic 0.0165 0.2347 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0501 0.2053
Plasmodium falciparum phd finger protein, putative 0.0028 0.0271 0.1061
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.2595 0.6263
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II 0.0012 0.0025 0.0025
Leishmania major hypothetical protein, conserved 0.0043 0.0501 0.2053
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0271 0.1061
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0501 0.121
Leishmania major hypothetical protein, conserved 0.0056 0.0691 0.2868
Trichomonas vaginalis dullard protein, putative 0.0012 0.0025 0.006
Giardia lamblia PHD finger protein 15 0.0028 0.0271 0.0598
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2029 0.7816
Brugia malayi beta-lactamase 0.0043 0.0501 0.1932
Onchocerca volvulus 0.0043 0.0501 0.1932
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0439 0.0439
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0361 0.034
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0501 0.2053
Mycobacterium ulcerans phosphoglycerate kinase 0.0165 0.2347 0.8815
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0439 0.0439
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0182 0.2595 1
Echinococcus multilocularis microtubule associated protein 2 0.067 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0691 0.2868
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.0762 0.3173
Loa Loa (eye worm) hypothetical protein 0.0043 0.0501 0.1932
Trypanosoma brucei phosphoglycerate kinase 0.0061 0.0762 0.3173
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0165 0.2347 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0501 0.1932
Brugia malayi Phosphoglycerate kinase 0.0061 0.0762 0.2935
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0762 0.3173
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0061 0.0762 0.3173
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0501 0.121
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0165 0.2347 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Plasmodium falciparum phosphoglycerate kinase 0.0165 0.2347 1
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 0.0012 0.0025 0.0095
Plasmodium falciparum small ubiquitin-related modifier 0.003 0.0294 0.1158
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0691 0.1667
Echinococcus granulosus CTD small phosphatase protein like 0.0012 0.0025 0.0025
Trichomonas vaginalis dullard protein, putative 0.0012 0.0025 0.006
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0501 0.048
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0165 0.2347 0.5194
Loa Loa (eye worm) hypothetical protein 0.0049 0.0578 0.2226
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0501 0.1932
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0691 0.2868
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0165 0.2347 0.5664
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0691 0.2868
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.4144 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.5481 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) = 7.0795 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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