Detailed information for compound 1435953

Basic information

Technical information
  • TDR Targets ID: 1435953
  • Name: N-(cyanomethyl)-2-(2-methylquinolin-8-yl)sulf anylacetamide
  • MW: 271.338 | Formula: C14H13N3OS
  • H donors: 1 H acceptors: 3 LogP: 2.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCNC(=O)CSc1cccc2c1nc(C)cc2
  • InChi: 1S/C14H13N3OS/c1-10-5-6-11-3-2-4-12(14(11)17-10)19-9-13(18)16-8-7-15/h2-6H,8-9H2,1H3,(H,16,18)
  • InChiKey: BVXWJKZMHISUCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(cyanomethyl)-2-[(2-methyl-8-quinolyl)sulfanyl]acetamide
  • N-(cyanomethyl)-2-[(2-methyl-8-quinolyl)thio]acetamide
  • N-(cyanomethyl)-2-(2-methylquinolin-8-yl)sulfanyl-ethanamide
  • SMR000229377
  • ZINC02171885
  • ST5430272
  • MLS000702058
  • N-(cyanomethyl)-2-[(2-methyl-8-quinolinyl)sulfanyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major glycerol uptake protein, putative 0.0382 0.0852 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0382 0.0852 0.0852
Brugia malayi CXXC zinc finger family protein 0.0032 0.0063 0.0051
Onchocerca volvulus 0.0182 0.0402 0.4297
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0382 0.0852 0.0845
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0382 0.0852 0.0845
Loa Loa (eye worm) glutaminase 2 0.0308 0.0685 0.0673
Leishmania major glycerol uptake protein, putative 0.0382 0.0852 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0382 0.0852 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0382 0.0852 0.0852
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0382 0.0852 0.0845
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0114 0.0103
Leishmania major glycerol uptake protein, putative 0.0382 0.0852 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0076 0.0076
Trichomonas vaginalis porcupine, putative 0.0382 0.0852 1
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.003
Brugia malayi Latrophilin receptor protein 2 0.0018 0.003 0.0018
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0382 0.0852 0.0845
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0382 0.0852 0.0852
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.003
Trichomonas vaginalis conserved hypothetical protein 0.0382 0.0852 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0382 0.0852 0.0845
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0116 0.0104
Echinococcus granulosus GPCR family 2 0.0018 0.003 0.0022
Schistosoma mansoni cpg binding protein 0.0032 0.0063 0.0063
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.003 0.0022
Brugia malayi MBOAT family protein 0.0382 0.0852 0.0841
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0116 0.0105
Leishmania major hypothetical protein, conserved 0.0382 0.0852 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0069 0.0144 0.0144
Trypanosoma cruzi glycerol uptake protein, putative 0.0382 0.0852 0.5
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0382 0.0852 0.0841
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0379 0.5
Trypanosoma cruzi GUP1, putative 0.0382 0.0852 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0382 0.0852 0.0841
Loa Loa (eye worm) MBOAT family protein 0.0382 0.0852 0.0841
Schistosoma mansoni glutaminase 0.0308 0.0685 0.0685
Loa Loa (eye worm) hhat protein 0.0382 0.0852 0.0841
Brugia malayi glutaminase DH11.1 0.0308 0.0685 0.0674
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.003
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0382 0.0852 1
Trichomonas vaginalis glutaminase, putative 0.0308 0.0685 0.802
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0063 0.005
Schistosoma mansoni hypothetical protein 0.0382 0.0852 0.0852
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0114 0.0107
Leishmania major glycerol uptake protein, putative 0.0382 0.0852 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.0787 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Trichomonas vaginalis conserved hypothetical protein 0.0382 0.0852 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0382 0.0852 0.0845
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0382 0.0852 0.0852
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.0018
Trypanosoma brucei glycerol uptake protein, putative 0.0382 0.0852 0.5
Loa Loa (eye worm) MBOAT family protein 0.443 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.443 1 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0382 0.0852 0.0845
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.443 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0012 0.0004
Echinococcus granulosus zinc finger protein 0.4048 0.9137 0.9137
Echinococcus granulosus cpg binding protein 0.0034 0.0067 0.0059
Loa Loa (eye worm) hhat protein 0.0382 0.0852 0.0841
Brugia malayi hypothetical protein 0.0182 0.0402 0.0391
Entamoeba histolytica hypothetical protein, conserved 0.0382 0.0852 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.003 0.0022
Loa Loa (eye worm) hypothetical protein 0.0382 0.0852 0.0841
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0382 0.0852 0.0852
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0114 0.0107
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0038 0.0076 0.0064
Echinococcus granulosus sterol O acyltransferase 1 0.0382 0.0852 0.0845
Loa Loa (eye worm) glutaminase 0.0308 0.0685 0.0673
Entamoeba histolytica hypothetical protein 0.0382 0.0852 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0076 0.0064
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0382 0.0852 0.0852
Trichomonas vaginalis conserved hypothetical protein 0.0382 0.0852 1
Brugia malayi MBOAT family protein 0.0382 0.0852 0.0841
Echinococcus multilocularis GPCR, family 2 0.0018 0.003 0.0022
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0382 0.0852 0.0845
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0382 0.0852 0.0845
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0382 0.0852 0.0845
Echinococcus multilocularis sterol O acyltransferase 1 0.0382 0.0852 0.0845
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0382 0.0852 1
Loa Loa (eye worm) hypothetical protein 0.0382 0.0852 0.0841
Loa Loa (eye worm) hypothetical protein 0.0182 0.0402 0.039
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0382 0.0852 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Brugia malayi MBOAT family protein 0.0382 0.0852 0.0841
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0114 0.0102
Loa Loa (eye worm) MBOAT family protein 0.0382 0.0852 0.0841
Schistosoma mansoni cpg binding protein 0.0034 0.0067 0.0067
Mycobacterium ulcerans glutaminase 0.0308 0.0685 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0382 0.0852 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Echinococcus granulosus o acyltransferase membrane bound domain 0.0382 0.0852 0.0845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0114 0.0114
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0382 0.0852 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0382 0.0852 0.0845
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.003 0.0022
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0008 0.0008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0114 0.0107
Trypanosoma cruzi GUP1, putative 0.0382 0.0852 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.003 0.0018
Schistosoma mansoni cpg binding protein 0.0034 0.0067 0.0067
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0114 0.0107
Brugia malayi MBOAT family protein 0.0382 0.0852 0.0841
Trypanosoma cruzi glycerol uptake protein, putative 0.0382 0.0852 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0114 0.0114
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0012 0.0004
Trypanosoma brucei glycerol uptake protein, putative 0.0382 0.0852 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0382 0.0852 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0382 0.0852 0.0852
Loa Loa (eye worm) hypothetical protein 0.0382 0.0852 0.0841
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0787 0.9231
Onchocerca volvulus 0.0382 0.0852 1
Loa Loa (eye worm) hypothetical protein 0.0382 0.0852 0.0841
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0379 0.5
Leishmania major glycerol uptake protein, putative 0.0382 0.0852 0.5
Brugia malayi diacylglycerol acyltransferase 0.0382 0.0852 0.0841
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0114 0.0114
Echinococcus multilocularis zinc finger protein 0.4048 0.9137 0.9137
Echinococcus multilocularis cpg binding protein 0.0034 0.0067 0.0059
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0382 0.0852 0.0845
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0382 0.0852 0.0845
Brugia malayi Hhat protein 0.0382 0.0852 0.0841
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.003 0.0018
Toxoplasma gondii hypothetical protein 0.0382 0.0852 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0382 0.0852 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0116 0.0105
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.003 0.0022
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0382 0.0852 1
Schistosoma mansoni zinc finger protein 0.443 1 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0382 0.0852 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0116 0.0104
Entamoeba histolytica vacuolar protein sorting 26 0.0382 0.0852 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 32.6427 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) 50.1187 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 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

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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