Detailed information for compound 797361

Basic information

Technical information
  • TDR Targets ID: 797361
  • Name: 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-6-ox o-4,5-dihydro-1H-pyridine-3-carbonitrile
  • MW: 304.364 | Formula: C15H16N2O3S
  • H donors: 1 H acceptors: 2 LogP: 1.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(SC)NC(=O)CC1c1ccc(c(c1)OC)OC
  • InChi: 1S/C15H16N2O3S/c1-19-12-5-4-9(6-13(12)20-2)10-7-14(18)17-15(21-3)11(10)8-16/h4-6,10H,7H2,1-3H3,(H,17,18)
  • InChiKey: AXLNVMNQWAPYRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(3,4-dimethoxyphenyl)-2-(methylthio)-6-oxo-4,5-dihydro-1H-pyridine-3-carbonitrile
  • 4-(3,4-dimethoxyphenyl)-6-keto-2-(methylthio)-4,5-dihydro-1H-pyridine-3-carbonitrile
  • Oprea1_112671
  • A2182/0091705
  • BAS 00866285
  • Oprea1_054671

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Loa Loa (eye worm) hypothetical protein 0.002 0.0035 0.0095
Toxoplasma gondii microneme protein MIC17B 0.0036 0.0553 0.0519
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0078 0.1885 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0022 0.0098 0.0063
Loa Loa (eye worm) hypothetical protein 0.0055 0.1153 0.3126
Loa Loa (eye worm) PAN domain-containing protein 0.0036 0.0553 0.1498
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0186 0.5291 1
Brugia malayi AMP-binding enzyme family protein 0.0074 0.1741 0.472
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Brugia malayi casein kinase II, putaitve 0.0023 0.0137 0.0371
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Loa Loa (eye worm) hypothetical protein 0.0022 0.0098 0.0266
Schistosoma mansoni casein kinase II beta subunit 0.0078 0.1885 1
Trichomonas vaginalis hypothetical protein 0.0186 0.5291 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0074 0.1741 0.3164
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0022 0.0098 0.018
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0074 0.1741 0.3164
Onchocerca volvulus 0.0036 0.0553 0.2797
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0022 0.0098 0.018
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0022 0.0098 0.018
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0078 0.1885 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0078 0.1885 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1741 0.472
Loa Loa (eye worm) PAN domain-containing protein 0.0036 0.0553 0.1498
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0186 0.5291 0.5274
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0022 0.0098 0.018
Onchocerca volvulus 0.0022 0.0098 0.0341
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0098 0.018
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0023 0.0137 0.0216
Toxoplasma gondii microneme protein, putative 0.0036 0.0553 0.0519
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0022 0.0098 0.0341
Brugia malayi Protein kinase domain containing protein 0.0056 0.1174 0.3183
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Leishmania major phospholipase c-like protein 0.002 0.0035 0.0187
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0074 0.1741 0.3287
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.002 0.0035 0.0095
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0052 0.1058 0.1995
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0098 0.0266
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0074 0.1741 0.3164
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0022 0.0098 0.0063
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0098 0.0266
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0022 0.0098 0.018
Plasmodium falciparum casein kinase II beta chain 0.0078 0.1885 0.3563
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0074 0.1741 0.3287
Onchocerca volvulus 0.0036 0.0553 0.2797
Onchocerca volvulus 0.0036 0.0553 0.2797
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0022 0.0098 0.0341
Onchocerca volvulus 0.0036 0.0553 0.2797
Plasmodium vivax casein kinase II beta chain, putative 0.0078 0.1885 0.3563
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0078 0.1885 1
Brugia malayi AMP-binding enzyme family protein 0.0074 0.1741 0.472
Echinococcus granulosus casein kinase ii subunit beta 0.0078 0.1885 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.1153 0.3126
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0074 0.1741 0.3164
Toxoplasma gondii microneme protein MIC17C 0.0036 0.0553 0.0519
Leishmania major 4-coumarate:coa ligase-like protein 0.0074 0.1741 0.9236
Toxoplasma gondii subtilisin SUB12 0.0036 0.0553 0.0519
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0186 0.5291 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0078 0.1885 1
Toxoplasma gondii propionate-CoA ligase 0.0022 0.0098 0.0063
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0135 0.3689 1
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0022 0.0098 0.0266
Trichomonas vaginalis protein kinase ck2-beta, putative 0.0023 0.0137 0.0074
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0098 0.0266
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Plasmodium falciparum enoyl-acyl carrier reductase 0.0186 0.5291 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Loa Loa (eye worm) hypothetical protein 0.0074 0.1741 0.472
Brugia malayi AMP-binding enzyme family protein 0.0074 0.1741 0.472
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0022 0.0098 0.0341
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Echinococcus granulosus tissue type plasminogen activator 0.0056 0.1174 0.6157
Toxoplasma gondii kringle domain-containing protein 0.0056 0.1174 0.1143
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0078 0.1885 1
Plasmodium falciparum acyl-CoA synthetase 0.0055 0.1153 0.218
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Onchocerca volvulus 0.0056 0.1174 0.6157
Echinococcus multilocularis casein kinase ii subunit beta 0.0078 0.1885 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1741 0.472
Leishmania major hypothetical protein, conserved 0.0056 0.1174 0.6229
Onchocerca volvulus 0.0022 0.0098 0.0341
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0074 0.1741 0.3164
Toxoplasma gondii microneme protein MIC17A 0.0036 0.0553 0.0519
Onchocerca volvulus 0.0022 0.0098 0.0341
Toxoplasma gondii PAN domain-containing protein 0.0036 0.0553 0.0519
Trichomonas vaginalis protein kinase ck2-beta, putative 0.0023 0.0137 0.0074
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Brugia malayi Csnk2b protein 0.0078 0.1885 0.5111
Onchocerca volvulus 0.0036 0.0553 0.2797
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0022 0.0098 0.0341
Toxoplasma gondii PAN/Apple domain-containing protein 0.0036 0.0553 0.0519
Toxoplasma gondii PAN domain-containing protein 0.0335 1 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0098 0.018
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0186 0.5291 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0052 0.1058 0.1995
Mycobacterium ulcerans acyl-CoA synthetase 0.0074 0.1741 0.3164
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0022 0.0098 0.0341
Plasmodium falciparum casein kinase II beta chain 0.0078 0.1885 0.3563
Toxoplasma gondii hypothetical protein 0.0036 0.0553 0.0519
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0052 0.1058 0.1995
Onchocerca volvulus 0.0074 0.1741 0.9222
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0074 0.1741 0.3164
Loa Loa (eye worm) hypothetical protein 0.0022 0.0098 0.0266
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0022 0.0098 0.0266
Onchocerca volvulus 0.0022 0.0098 0.0341
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Onchocerca volvulus 0.0036 0.0553 0.2797
Loa Loa (eye worm) PAN domain-containing protein 0.0036 0.0553 0.1498
Plasmodium vivax acyl-CoA synthetase, putative 0.0055 0.1153 0.218
Onchocerca volvulus 0.0036 0.0553 0.2797
Onchocerca volvulus 0.0036 0.0553 0.2797
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Loa Loa (eye worm) hypothetical protein 0.0055 0.1153 0.3126
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Loa Loa (eye worm) hypothetical protein 0.0055 0.1153 0.3126
Trypanosoma brucei Casein kinase II subunit beta, putative 0.0078 0.1885 1
Schistosoma mansoni hypothetical protein 0.0056 0.1174 0.6229
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Brugia malayi Variant SH3 domain containing protein 0.0135 0.3689 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0186 0.5291 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Loa Loa (eye worm) PAN domain-containing protein 0.0036 0.0553 0.1498
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0022 0.0098 0.0186
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0078 0.1885 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0022 0.0098 0.018
Toxoplasma gondii PAN domain-containing protein 0.0036 0.0553 0.0519
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.1174 0.6157
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Toxoplasma gondii PAN domain-containing protein 0.0036 0.0553 0.0519
Brugia malayi Kringle domain containing protein 0.0056 0.1174 0.3183
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0022 0.0098 0.0341
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0098 0.018
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Plasmodium vivax acetyl-CoA synthetase, putative 0.0022 0.0098 0.0186
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0098 0.018
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0022 0.0098 0.018
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0022 0.0098 0.0266
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0186 0.5291 1
Giardia lamblia Casein kinase II beta chain 0.0078 0.1885 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.1153 0.3126
Loa Loa (eye worm) hypothetical protein 0.0056 0.1174 0.3183
Schistosoma mansoni acetyl-CoA synthetase 0.0022 0.0098 0.0521
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Leishmania major 4-coumarate:coa ligase-like protein 0.0074 0.1741 0.9236
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0078 0.1885 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0022 0.0098 0.0341
Loa Loa (eye worm) casein kinase II 0.0023 0.0137 0.0371
Toxoplasma gondii microneme protein MIC4 0.0036 0.0553 0.0519
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0022 0.0098 0.0341
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0023 0.0137 0.0216
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0186 0.5291 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0055 0.1153 0.2032
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Entamoeba histolytica acyl-CoA synthetase, putative 0.0074 0.1741 0.9194
Loa Loa (eye worm) Csnk2b protein 0.0078 0.1885 0.5111
Loa Loa (eye worm) hypothetical protein 0.002 0.0035 0.0095
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0055 0.1153 0.2175
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Plasmodium vivax casein kinase II beta chain, putative 0.0078 0.1885 0.3563
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Onchocerca volvulus 0.0036 0.0553 0.2797
Toxoplasma gondii hypothetical protein 0.0036 0.0553 0.0519
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0074 0.1741 0.3164
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0022 0.0098 0.0521
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0098 0.0266
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0056 0.1174 0.2219
Entamoeba histolytica acyl-CoA synthetase, putative 0.0074 0.1741 0.9194
Loa Loa (eye worm) hypothetical protein 0.0036 0.0553 0.1498
Onchocerca volvulus 0.0036 0.0553 0.2797
Echinococcus multilocularis tissue type plasminogen activator 0.0056 0.1174 0.6157
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0022 0.0098 0.0266
Leishmania major acetyl-CoA synthetase, putative 0.0022 0.0098 0.0521
Mycobacterium ulcerans hypothetical protein 0.0074 0.1741 0.3164
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Entamoeba histolytica acyl-coA synthetase, putative 0.0074 0.1741 0.9194
Loa Loa (eye worm) TK/ROR protein kinase 0.0056 0.1174 0.3183
Plasmodium falciparum cysteine repeat modular protein 1 0.0056 0.1174 0.2219
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0052 0.1058 0.1995
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0036 0.0553 0.0519
Brugia malayi PAN domain containing protein 0.0036 0.0553 0.1498
Leishmania major 4-coumarate:coa ligase-like protein 0.0074 0.1741 0.9236
Loa Loa (eye worm) oxidoreductase 0.0022 0.0098 0.0266
Toxoplasma gondii ck2 beta subunit 0.0078 0.1885 0.1856
Onchocerca volvulus 0.0036 0.0553 0.2797
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Toxoplasma gondii PAN domain-containing protein 0.0036 0.0553 0.0519
Mycobacterium ulcerans acyl-CoA synthetase 0.0074 0.1741 0.3164
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.002 0.0035 0.0095
Trichomonas vaginalis casein kinase II beta chain, putative 0.0023 0.0137 0.0074
Loa Loa (eye worm) PAN domain-containing protein 0.0036 0.0553 0.1498
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0078 0.1885 0.1856
Trichomonas vaginalis casein kinase II beta chain, putative 0.0078 0.1885 0.3441
Leishmania major acetyl-CoA synthetase, putative 0.0022 0.0098 0.0521

Activities

No activities found for this compound.

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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