Detailed information for compound 726022

Basic information

Technical information
  • TDR Targets ID: 726022
  • Name: N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyrid in-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
  • MW: 381.451 | Formula: C19H19N5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)Nc2cccc(c2)OC)nnc1c1cccnc1
  • InChi: 1S/C19H19N5O2S/c1-3-10-24-18(14-6-5-9-20-12-14)22-23-19(24)27-13-17(25)21-15-7-4-8-16(11-15)26-2/h3-9,11-12H,1,10,13H2,2H3,(H,21,25)
  • InChiKey: MMIZBCBNCWHLIM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
  • 2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]-N-(3-methoxyphenyl)acetamide
  • N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • A3306/0140512
  • MLS000115992
  • SMR000092988
  • ZINC02409391

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans beta-lactamase 0.0043 0.035 0.0329
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1061 0.3417
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0035 0.0229 0.0229
Echinococcus granulosus nmda type glutamate receptor 0.0097 0.1148 0.1148
Leishmania major inosine-5-monophosphate dehydrogenase 0.0218 0.294 1
Onchocerca volvulus 0.0043 0.035 0.2049
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.004 0.0292 0.0244
Loa Loa (eye worm) hypothetical protein 0.0043 0.035 0.0928
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0218 0.294 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0245 0.0559
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.059 0.0484
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0262 0.0262
Toxoplasma gondii IMP dehydrogenas 0.0218 0.294 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0035 0.0229 0.0229
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0218 0.294 1
Trypanosoma brucei glucosidase, putative 0.0036 0.0245 0.0559
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0262 0.1621
Trypanosoma cruzi GMP reductase 0.0218 0.294 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0122 0.1511 0.4778
Schistosoma mansoni glutamate receptor NMDA 0.0125 0.1554 0.1459
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.035 0.0241
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.059 0.1767
Echinococcus granulosus glutamate receptor NMDA 0.0089 0.1031 0.1031
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.035 0.0405
Plasmodium vivax cysteine repeat modular protein 1, putative 0.003 0.0148 0.0219
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0096 0.1135 0.3258
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.035 0.0928
Trypanosoma cruzi hypothetical protein, conserved 0.003 0.0148 0.0219
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.035 0.035
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0096 0.1135 0.3676
Loa Loa (eye worm) glutamate receptor 2 0.0027 0.0112 0.0092
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0035 0.0229 0.0229
Echinococcus multilocularis tissue type plasminogen activator 0.003 0.0148 0.0148
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0218 0.294 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.035 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0218 0.294 0.294
Loa Loa (eye worm) hypothetical protein 0.0043 0.035 0.0928
Brugia malayi Kringle domain containing protein 0.003 0.0148 0.0219
Echinococcus granulosus glutamate NMDA receptor subunit 0.0027 0.0112 0.0112
Loa Loa (eye worm) glutamate receptor 1 0.0027 0.0112 0.0092
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.035 0.0928
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.059 0.059
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.035 0.0405
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0262 0.0262
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.035 0.0405
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.035 0.0329
Brugia malayi Inositol-1 0.0038 0.0262 0.0619
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0218 0.294 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.035 0.0928
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0262 0.1621
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.0096 0.1135 0.3402
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0262 0.1621
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0218 0.294 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.059 0.059
Mycobacterium leprae Probable lipase LipE 0.0043 0.035 0.0535
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.059 0.1066
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0262 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.035 0.0405
Leishmania major hypothetical protein, conserved 0.003 0.0148 0.0219
Onchocerca volvulus 0.0095 0.1111 0.9765
Brugia malayi GMP reductase 0.0096 0.1135 0.3676
Leishmania major hypothetical protein, conserved 0.0043 0.035 0.0928
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.035 0.0928
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.035 0.0329
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0245 0.0245
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.2136 0.2136
Mycobacterium ulcerans lipase LipD 0.0043 0.035 0.0329
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.035 0.0928
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0218 0.294 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1061 0.3417
Schistosoma mansoni alpha-glucosidase 0.0141 0.1798 0.1705
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0218 0.294 0.7559
Schistosoma mansoni alpha glucosidase 0.0036 0.0245 0.0135
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.059 0.1223
Mycobacterium ulcerans hypothetical protein 0.0043 0.035 0.0329
Trypanosoma cruzi GMP reductase 0.0218 0.294 1
Echinococcus multilocularis glutamate receptor 2 0.0027 0.0112 0.0112
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0245 0.0559
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1061 0.096
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0262 0.0619
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0035 0.0229 0.0229
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0262 0.0619
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0218 0.294 0.286
Toxoplasma gondii ABC1 family protein 0.0043 0.035 0.0928
Leishmania major guanosine monophosphate reductase 0.0218 0.294 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.035 0.0241
Schistosoma mansoni hypothetical protein 0.003 0.0148 0.0037
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0218 0.294 1
Brugia malayi Glutamate receptor 2 precursor 0.0027 0.0112 0.0092
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1061 0.1061
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0035 0.0229 0.0229
Trypanosoma brucei GMP reductase 0.0218 0.294 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1061 0.1061
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.035 0.0405
Echinococcus granulosus tissue type plasminogen activator 0.003 0.0148 0.0148
Echinococcus granulosus glutamate receptor 2 0.0035 0.0229 0.0229
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.035 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0035 0.0229 0.0229
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.059 0.1767
Mycobacterium leprae conserved hypothetical protein 0.0043 0.035 0.0535
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.059 0.1223
Echinococcus granulosus nmda type glutamate receptor 0.0144 0.1846 0.1846
Loa Loa (eye worm) beta-lactamase 0.0043 0.035 0.0928
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0218 0.294 1
Schistosoma mansoni alpha-glucosidase 0.0141 0.1798 0.1705
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1061 0.096
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0262 0.0619
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.004 0.0292 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0097 0.1148 0.1148
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.035 0.0928
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1061 0.1061
Loa Loa (eye worm) TK/ROR protein kinase 0.003 0.0148 0.0219
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 0.2136 0.2136
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.059 0.0484
Chlamydia trachomatis glutamine binding protein 0.004 0.0292 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 0.2136 0.7184
Brugia malayi Glutamate receptor 1 precursor 0.0027 0.0112 0.0092
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.004 0.0292 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.035 0.0928
Onchocerca volvulus 0.0043 0.035 0.2049
Brugia malayi beta-lactamase 0.0043 0.035 0.0928
Echinococcus multilocularis nmda type glutamate receptor 0.0144 0.1846 0.1846
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.035 0.0405
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0096 0.1135 0.3676
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0055 0.0521 0.0521
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.035 0.035
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0035 0.0229 0.0229
Brugia malayi beta-lactamase family protein 0.0043 0.035 0.0928
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.035 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0262 0.0152
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.059 0.1223
Onchocerca volvulus 0.0043 0.035 0.2049
Brugia malayi MH2 domain containing protein 0.012 0.1487 0.4909
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1061 0.1061
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1487 0.4909
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0262 0.0619
Echinococcus multilocularis glutamate receptor NMDA 0.0089 0.1031 0.1031
Onchocerca volvulus Putative GMP reductase 0.0096 0.1135 1
Trichomonas vaginalis esterase, putative 0.0043 0.035 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.004 0.0292 0.0112
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0218 0.294 0.294
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0035 0.0229 0.0229
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0245 0.0559
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.0043 0.035 0.0928
Loa Loa (eye worm) hypothetical protein 0.0043 0.035 0.0928
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1061 0.096
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.035 0.0405
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.035 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0148 0.0219
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0122 0.1511 0.3611
Plasmodium falciparum cysteine repeat modular protein 1 0.003 0.0148 0.0219
Brugia malayi Glycosyl hydrolases family 31 protein 0.0164 0.2136 0.7184
Echinococcus multilocularis glutamate receptor 2 0.0035 0.0229 0.0229
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0027 0.0112 0.0112
Toxoplasma gondii kringle domain-containing protein 0.003 0.0148 0.0219
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.004 0.0292 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0218 0.294 1
Schistosoma mansoni microtubule-associated protein tau 0.0694 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0218 0.294 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0245 0.0559
Loa Loa (eye worm) hypothetical protein 0.0043 0.035 0.0928
Echinococcus multilocularis microtubule associated protein 2 0.0694 1 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.035 0.0405
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0218 0.294 1
Loa Loa (eye worm) inositol-1 0.0038 0.0262 0.0619
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3823 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0262 0.0619
Brugia malayi Protein kinase domain containing protein 0.003 0.0148 0.0219
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0245 0.0559
Brugia malayi beta-lactamase family protein 0.0043 0.035 0.0928
Loa Loa (eye worm) IMP dehydrogenase 1 0.0218 0.294 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.035 0.0405
Schistosoma mansoni inositol monophosphatase 0.0038 0.0262 0.0152
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1487 0.4909
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.2136 0.2136
Loa Loa (eye worm) GMP reductase 0.0096 0.1135 0.3676
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0245 0.0559
Mycobacterium tuberculosis Conserved protein 0.0043 0.035 0.0405

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) 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) 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

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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