Detailed information for compound 1247099

Basic information

Technical information
  • TDR Targets ID: 1247099
  • Name: N-(2,3-dimethylphenyl)-2-quinolin-8-ylsulfany lacetamide
  • MW: 322.424 | Formula: C19H18N2OS
  • H donors: 1 H acceptors: 2 LogP: 4.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1C)C)CSc1cccc2c1nccc2
  • InChi: 1S/C19H18N2OS/c1-13-6-3-9-16(14(13)2)21-18(22)12-23-17-10-4-7-15-8-5-11-20-19(15)17/h3-11H,12H2,1-2H3,(H,21,22)
  • InChiKey: BRCCYPFQOAWJMO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,3-dimethylphenyl)-2-(8-quinolylsulfanyl)acetamide
  • N-(2,3-dimethylphenyl)-2-(8-quinolylthio)acetamide
  • N-(2,3-dimethylphenyl)-2-quinolin-8-ylsulfanyl-ethanamide
  • Oprea1_176286
  • ZINC00267068
  • Oprea1_113639
  • BAS 01127679
  • N-(2,3-Dimethyl-phenyl)-2-(quinolin-8-ylsulfanyl)-acetamide
  • STOCK3S-19265

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.1427 0.9842 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.1068 0.7226 0.7282
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0501 0.3091 0.3091
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.0002 0.0002
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.1068 0.7226 1
Schistosoma mansoni caspase-7 (C14 family) 0.0397 0.2335 0.2335
Schistosoma mansoni caspase-3 (C14 family) 0.0397 0.2335 0.2335
Onchocerca volvulus Hexokinase homolog 0.0895 0.5967 0.5974
Loa Loa (eye worm) hypothetical protein 0.0106 0.0216 0.0216
Brugia malayi Hexokinase family protein 0.0895 0.5967 0.5967
Echinococcus granulosus hexokinase type 2 0.1427 0.9842 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0278 0.1467 0.1122
Schistosoma mansoni kinase 0.0254 0.1297 0.1297
Echinococcus multilocularis hexokinase 0.1427 0.9842 1
Schistosoma mansoni serine/threonine protein kinase 0.0501 0.3091 0.3091
Plasmodium vivax hexokinase, putative 0.1427 0.9842 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0501 0.3091 0.2986
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0278 0.1467 0.6562
Echinococcus granulosus citrate lyase subunit beta protein 0.013 0.0389 0.0395
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.1024 0.6906 0.6906
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0106 0.0216 0.0216
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0002 0.0002
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0669 0.4317 0.426
Trypanosoma brucei polo-like protein kinase 0.0501 0.3091 0.2986
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0339 0.1915 0.1765
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.1024 0.6906 0.6949
Schistosoma mansoni hypothetical protein 0.0077 0.0002 0.0002
Trypanosoma brucei hypothetical protein, conserved 0.1128 0.7659 0.7731
Trichomonas vaginalis Citrate lyase beta chain, putative 0.013 0.0389 0.0177
Echinococcus multilocularis hexokinase 0.1427 0.9842 1
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1068 0.7226 0.7165
Loa Loa (eye worm) hypothetical protein 0.0454 0.2749 0.2749
Brugia malayi Hexokinase family protein 0.0442 0.2661 0.2661
Mycobacterium ulcerans lipoprotein LpqF 0.0133 0.0414 0.0026
Brugia malayi Cell death protein 3 precursor 0.0106 0.0216 0.0216
Trypanosoma brucei beta lactamase 0.0133 0.0414 0.0206
Echinococcus multilocularis caspase 0.0397 0.2335 0.2372
Trypanosoma cruzi hexokinase, putative 0.1427 0.9842 1
Leishmania major hexokinase, putative 0.1427 0.9842 1
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Trichomonas vaginalis glutaminase, putative 0.1449 1 1
Loa Loa (eye worm) hexokinase 0.1427 0.9842 0.9842
Trypanosoma cruzi hypothetical protein, conserved 0.1128 0.7659 0.7731
Echinococcus multilocularis citrate lyase subunit beta protein 0.013 0.0389 0.0395
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0133 0.0414 0.0155
Echinococcus multilocularis caspase 8 0.0106 0.0216 0.0219
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.1024 0.6906 0.7016
Entamoeba histolytica serine/threonine protein kinase, putative 0.0501 0.3091 0.3138
Echinococcus multilocularis hexokinase 0.1427 0.9842 1
Brugia malayi hexokinase type II 0.0454 0.2749 0.2749
Echinococcus multilocularis caspase 2 0.0106 0.0216 0.0219
Brugia malayi serine/threonine-protein kinase plk-2 0.0501 0.3091 0.3091
Onchocerca volvulus 0.1427 0.9842 1
Loa Loa (eye worm) hexokinase type II 0.1427 0.9842 0.9842
Echinococcus granulosus caspase 0.0397 0.2335 0.2372
Entamoeba histolytica hexokinase 1 0.1427 0.9842 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.1024 0.6906 0.6906
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0397 0.2335 0.2372
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.1068 0.7226 0.7165
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.1024 0.6906 0.7016
Echinococcus multilocularis caspase 3 0.0291 0.1562 0.1587
Echinococcus granulosus caspase 8 0.0106 0.0216 0.0219
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.013 0.0389 0.0179
Trypanosoma brucei hexokinase 0.1427 0.9842 1
Onchocerca volvulus 0.1427 0.9842 1
Schistosoma mansoni glutaminase 0.1449 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.0106 0.0216 0.0216
Brugia malayi Hexokinase family protein 0.1427 0.9842 0.9842
Echinococcus granulosus hexokinase 0.1427 0.9842 1
Brugia malayi hypothetical protein 0.0077 0.0002 0.0002
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0669 0.4317 0.4087
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.1024 0.6906 0.6949
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0106 0.0216 0.0216
Trypanosoma cruzi polo-like protein kinase, putative 0.0501 0.3091 0.2986
Treponema pallidum hexokinase (hxk) 0.1427 0.9842 1
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Echinococcus granulosus hexokinase 0.1427 0.9842 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0397 0.2335 0.2372
Trypanosoma brucei hexokinase 0.1427 0.9842 1
Echinococcus granulosus hexokinase 0.1427 0.9842 1
Loa Loa (eye worm) hypothetical protein 0.0454 0.2749 0.2749
Trypanosoma cruzi polo-like protein kinase, putative 0.0501 0.3091 0.2986
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0133 0.0414 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0501 0.3091 0.314
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.1024 0.6906 0.678
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Loa Loa (eye worm) transcription factor SMAD2 0.0508 0.3143 0.3143
Loa Loa (eye worm) glutaminase 0.1449 1 1
Echinococcus granulosus caspase 2 0.0106 0.0216 0.0219
Echinococcus granulosus caspase 3 0.0291 0.1562 0.1587
Loa Loa (eye worm) hexokinase 0.1427 0.9842 0.9842
Brugia malayi glucose-6-phosphate dehydrogenase 0.1024 0.6906 0.6906
Trypanosoma cruzi hypothetical protein, conserved 0.1128 0.7659 0.7731
Trypanosoma brucei hexokinase, putative 0.1427 0.9842 1
Brugia malayi MH2 domain containing protein 0.0508 0.3143 0.3143
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.033 0.1844 0.1691
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.1024 0.6906 0.6949
Echinococcus multilocularis hexokinase type 2 0.1427 0.9842 1
Toxoplasma gondii hexokinase 0.1427 0.9842 1
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.013 0.0389 0.0179
Loa Loa (eye worm) hexokinase 0.0442 0.2661 0.2661
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.013 0.0389 0.0179
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0002 0.0002
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.1068 0.7226 0.7282
Loa Loa (eye worm) hexokinase 0.0895 0.5967 0.5967
Loa Loa (eye worm) glutaminase 2 0.1449 1 1
Trypanosoma cruzi hexokinase, putative 0.1427 0.9842 1
Leishmania major hexokinase, putative 0.1427 0.9842 1
Trichomonas vaginalis CAMK family protein kinase 0.0501 0.3091 0.2938
Mycobacterium ulcerans glutaminase 0.1449 1 1
Leishmania major hypothetical protein, conserved 0.1128 0.7659 0.7731
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1068 0.7226 0.7165
Entamoeba histolytica hexokinase 2 0.1427 0.9842 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.1024 0.6906 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1467 0.6562
Schistosoma mansoni hexokinase 0.1427 0.9842 0.9842
Trichomonas vaginalis CAMK family protein kinase 0.0248 0.1248 0.1055
Loa Loa (eye worm) hypothetical protein 0.0973 0.6536 0.6536
Brugia malayi hexokinase 0.1427 0.9842 0.9842
Onchocerca volvulus Serine\/threonine kinase homolog 0.0501 0.3091 0.2986
Trichomonas vaginalis CAMK family protein kinase 0.0248 0.1248 0.1055
Plasmodium falciparum hexokinase 0.1427 0.9842 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0216 0.0216
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0355 0.2031 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0501 0.3091 0.314
Loa Loa (eye worm) MH2 domain-containing protein 0.0508 0.3143 0.3143
Onchocerca volvulus 0.0895 0.5967 0.5974
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.1068 0.7226 0.7282

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 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) 12.5893 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) 16.8336 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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