Detailed information for compound 1586654

Basic information

Technical information
  • TDR Targets ID: 1586654
  • Name: N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4- carboxamide
  • MW: 254.305 | Formula: C11H14N2O3S
  • H donors: 0 H acceptors: 4 LogP: -0.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1ccncc1)C1CCS(=O)(=O)C1
  • InChi: 1S/C11H14N2O3S/c1-13(10-4-7-17(15,16)8-10)11(14)9-2-5-12-6-3-9/h2-3,5-6,10H,4,7-8H2,1H3
  • InChiKey: DFMBMIGPFVXMDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,1-dioxothiolan-3-yl)-N-methyl-pyridine-4-carboxamide
  • N-(1,1-dioxo-3-thiolanyl)-N-methyl-4-pyridinecarboxamide
  • N-(1,1-diketothiolan-3-yl)-N-methyl-isonicotinamide
  • Oprea1_837891
  • SMR000108695
  • Oprea1_749810
  • T5225953
  • MLS000112786

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0141 0.0335 0.0204
Toxoplasma gondii type I fatty acid synthase, putative 0.0141 0.0335 0.5
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0141 0.0335 0.0204
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0141 0.0335 0.5
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.1093 0.5184 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.2039 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0141 0.0335 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0141 0.0335 0.0204
Mycobacterium ulcerans Type I modular polyketide synthase 0.0141 0.0335 0.0204
Loa Loa (eye worm) acyl carrier protein 0.0141 0.0335 0.0335
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0141 0.0335 0.0204
Mycobacterium leprae Polyketide synthase Pks13 0.0141 0.0335 0.5
Schistosoma mansoni ets-related 0.0265 0.0971 0.0912
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0141 0.0335 0.5
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.2039 1 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0141 0.0335 0.0204
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.2039 1 1
Echinococcus multilocularis AMP dependent ligase 0.0141 0.0335 0.0272
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.2039 1 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0141 0.0335 0.0204
Schistosoma mansoni hypothetical protein 0.0141 0.0335 0.0272
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0141 0.0335 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0141 0.0335 0.0204
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0141 0.0335 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0141 0.0335 0.0204
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0141 0.0335 0.0272
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.2039 1 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0141 0.0335 0.0204
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.2039 1 1
Mycobacterium tuberculosis Meromycolate extension acyl carrier protein AcpM 0.0141 0.0335 0.0204
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0353 0.0353
Mycobacterium ulcerans Type I modular polyketide synthase 0.0141 0.0335 0.0204
Loa Loa (eye worm) fli-1 protein 0.0265 0.0971 0.0971
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0141 0.0335 0.0335
Schistosoma mansoni acyl carrier protein 0.0141 0.0335 0.0272
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0141 0.0335 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0141 0.0335 0.0204
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0141 0.0335 0.0204
Brugia malayi Fli-1 protein 0.0265 0.0971 0.0912
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0141 0.0335 0.0272
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0141 0.0335 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0141 0.0335 0.0204
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0141 0.0335 0.0204
Toxoplasma gondii acyl carrier protein ACP 0.0141 0.0335 0.5
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0141 0.0335 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.2039 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0141 0.0335 0.0204
Mycobacterium ulcerans polyketide synthase MbtD 0.0141 0.0335 0.0204
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0141 0.0335 0.0335
Mycobacterium ulcerans membrane protein ComEA 0.0454 0.1933 0.1824
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0065 0.0065
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.2039 1 1
Mycobacterium tuberculosis Acyl carrier protein (ACP) MbtL 0.0141 0.0335 0.0204
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0141 0.0335 0.5
Echinococcus granulosus NADH dehydrogenase 0.0141 0.0335 0.0272
Mycobacterium ulcerans acyl-CoA synthetase 0.0141 0.0335 0.0204
Entamoeba histolytica acyl-CoA synthetase, putative 0.0141 0.0335 0.5
Mycobacterium ulcerans polyketide synthase 0.0141 0.0335 0.0204
Mycobacterium ulcerans polyketide synthase 0.0141 0.0335 0.0204
Mycobacterium leprae conserved hypothetical protein 0.0141 0.0335 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0141 0.0335 0.0204
Chlamydia trachomatis acyl carrier protein 0.0141 0.0335 0.5
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0141 0.0335 0.0204
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.2039 1 0.5
Treponema pallidum nitrogen fixation protein (rnfC) 0.0454 0.1933 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Probable acyl carrier protein AcpA (ACP) 0.0141 0.0335 0.0204
Wolbachia endosymbiont of Brugia malayi acyl carrier protein 0.0141 0.0335 0.0204
Plasmodium falciparum acyl carrier protein 0.0141 0.0335 0.5
Brugia malayi Phosphopantetheine attachment site family protein 0.0141 0.0335 0.0272
Mycobacterium tuberculosis Conserved hypothetical protein 0.0454 0.1933 0.1824
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.2039 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0141 0.0335 0.0272
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0141 0.0335 0.0204
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.2039 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0141 0.0335 0.0272
Mycobacterium leprae Probable polyketide synthase Pks1 0.0141 0.0335 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.0335 0.0335
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0141 0.0335 0.0272
Brugia malayi MH2 domain containing protein 0.0144 0.0353 0.0291
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0141 0.0335 0.0204
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0101 0.0133 0.0069
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0141 0.0335 0.0204
Brugia malayi AMP-binding enzyme family protein 0.0141 0.0335 0.0272
Mycobacterium ulcerans acyl carrier protein 0.0141 0.0335 0.0204
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0141 0.0335 0.5
Brugia malayi AMP-binding enzyme family protein 0.0141 0.0335 0.0272
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 0.0141 0.0335 0.0204
Mycobacterium tuberculosis Conserved hypothetical protein 0.0141 0.0335 0.0204
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.2039 1 1
Mycobacterium ulcerans hypothetical protein 0.0141 0.0335 0.0204
Echinococcus granulosus AMP dependent ligase 0.0141 0.0335 0.0272
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.2039 1 1
Loa Loa (eye worm) acyl carrier protein 0.0141 0.0335 0.0335
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0141 0.0335 0.0204
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0141 0.0335 0.0204
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0141 0.0335 0.0204
Mycobacterium ulcerans Type I modular polyketide synthase 0.0141 0.0335 0.0204
Mycobacterium ulcerans acyl carrier protein 0.0141 0.0335 0.0204
Plasmodium vivax acyl carrier protein, putative 0.0141 0.0335 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0141 0.0335 0.0204
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0141 0.0335 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0141 0.0335 0.0204
Mycobacterium ulcerans polyketide synthase Pks13 0.0141 0.0335 0.0204
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.2039 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0353 0.0353
Entamoeba histolytica acyl-CoA synthetase, putative 0.0141 0.0335 0.5
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.0141 0.0335 0.0204
Echinococcus granulosus acyl carrier protein mitochondrial 0.0141 0.0335 0.0272
Schistosoma mansoni hypothetical protein 0.0101 0.0133 0.0069
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0141 0.0335 0.0204
Echinococcus multilocularis NADH dehydrogenase 0.0141 0.0335 0.0272

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 6.5733 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) 17.7828 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) 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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