Detailed information for compound 217498

Basic information

Technical information
  • TDR Targets ID: 217498
  • Name: 3-[(4,7-dichloro-1-benzofuran-2-yl)methyl-met hylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
  • MW: 365.254 | Formula: C18H18Cl2N2O2
  • H donors: 1 H acceptors: 2 LogP: 5.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(N(Cc2cc3c(o2)c(Cl)ccc3Cl)C)c(nc1C)O
  • InChi: 1S/C18H18Cl2N2O2/c1-4-11-7-16(18(23)21-10(11)2)22(3)9-12-8-13-14(19)5-6-15(20)17(13)24-12/h5-8H,4,9H2,1-3H3,(H,21,23)
  • InChiKey: FFUGDSDUNSJUTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4,7-dichlorobenzofuran-2-yl)methyl-methyl-amino]-5-ethyl-6-methyl-1H-pyridin-2-one
  • 3-[(4,7-dichloro-2-benzofuranyl)methyl-methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
  • 3-[(4,7-dichloro-1-benzofuran-2-yl)methyl-methyl-amino]-5-ethyl-6-methyl-1H-pyridin-2-one
  • 3-[(4,7-dichlorobenzofuran-2-yl)methyl-methyl-amino]-5-ethyl-6-methyl-2-pyridone
  • 3-[[1-(4,7-Dichloro-2-benzofuranyl)methyl]methylamino]-5-ethyl-6-methylpyridin-2(1H)-one
  • AIDS-004657
  • AIDS004657
  • 3-Aminopyridin-2(1H)-one analogue 55

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Trypanosoma brucei unspecified product 0.0029 0.0101 0.0132
Onchocerca volvulus Peroxidase homolog 0.0225 0.3384 1
Echinococcus granulosus pyruvate kinase 0.0033 0.0167 0.0105
Echinococcus multilocularis pyruvate kinase 0.0033 0.0167 0.0117
Schistosoma mansoni peroxidasin 0.0225 0.3384 0.3342
Loa Loa (eye worm) hypothetical protein 0.0033 0.0167 0.0473
Plasmodium vivax pyruvate kinase, putative 0.0033 0.0167 0.0211
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.1413 0.4267
Echinococcus granulosus Polycystic kidney disease protein 0.0126 0.1727 0.1675
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0198 0.2933 1
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0167 0.0314
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0153 0.2175 0.2126
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0179 0.0335
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0167 0.0314
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0153 0.2175 0.2135
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.0167 0.0301
Schistosoma mansoni lipoxygenase 0.0392 0.6199 0.6175
Loa Loa (eye worm) hypothetical protein 0.0087 0.1079 0.3058
Onchocerca volvulus 0.0225 0.3384 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.3528 0.3487
Echinococcus granulosus peroxidasin 0.0225 0.3384 0.3342
Onchocerca volvulus Peroxidasin homolog 0.0225 0.3384 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Echinococcus multilocularis jun protein 0.009 0.112 0.1075
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0101 0.0121
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.0167 0.0363
Loa Loa (eye worm) phosphofructokinase 0.0107 0.1413 0.4007
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0063 0.5
Onchocerca volvulus 0.0126 0.1727 0.5012
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.112 0.1075
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0198 0.2933 1
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0198 0.2933 0.2897
Loa Loa (eye worm) doublecortin family protein 0.0126 0.1727 0.4896
Echinococcus multilocularis lipoxygenase domain containing protein 0.0126 0.1727 0.1685
Loa Loa (eye worm) animal heme peroxidase 0.0225 0.3384 0.9592
Echinococcus granulosus jun protein 0.009 0.112 0.1064
Entamoeba histolytica phosphofructokinase, putative 0.0107 0.1413 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.112 0.1064
Onchocerca volvulus 0.0048 0.0413 0.1055
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.159 0.4508
Schistosoma mansoni 6-phosphofructokinase 0.0107 0.1413 0.1359
Schistosoma mansoni rab6-interacting 0.0126 0.1727 0.1675
Schistosoma mansoni pyruvate kinase 0.0033 0.0167 0.0105
Leishmania major pyruvate kinase 0.0033 0.0167 0.0363
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0368 0.0964
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0101 0.0132
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0101 0.0132
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0167 0.0363
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0029 0.0101 0.0121
Plasmodium falciparum pyruvate kinase 0.0033 0.0167 0.0211
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0107 0.1413 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0101 0.0121
Brugia malayi hypothetical protein 0.0126 0.1727 0.4804
Loa Loa (eye worm) animal heme peroxidase 0.0225 0.3384 0.9592
Onchocerca volvulus 0.0225 0.3384 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0368 0.0854
Schistosoma mansoni peroxidasin 0.0225 0.3384 0.3342
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0101 0.0132
Schistosoma mansoni rab6-interacting 0.0126 0.1727 0.1675
Brugia malayi Doublecortin family protein 0.0126 0.1727 0.4804
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.3528 0.3495
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0101 0.0121
Loa Loa (eye worm) hypothetical protein 0.0049 0.044 0.1247
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0215 0.3229 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0215 0.3229 1
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0101 0.0121
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0215 0.3229 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0107 0.1413 0.4007
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0167 0.0473
Schistosoma mansoni hypothetical protein 0.0073 0.0838 0.078
Echinococcus multilocularis 6 phosphofructokinase 0.0107 0.1413 0.137
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.044 0.1089
Schistosoma mansoni 6-phosphofructokinase 0.0107 0.1413 0.1359
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0101 0.0121
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0107 0.1413 0.4706
Trypanosoma brucei RNA helicase, putative 0.01 0.1294 0.4288
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0619 1 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Onchocerca volvulus 0.0225 0.3384 1
Entamoeba histolytica phosphofructokinase, putative 0.0107 0.1413 1
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.1413 0.4267
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Schistosoma mansoni jun-related protein 0.0073 0.0838 0.078
Schistosoma mansoni hypothetical protein 0.0034 0.0179 0.0117
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0167 0.0473
Brugia malayi Animal haem peroxidase family protein 0.0225 0.3384 0.9585
Loa Loa (eye worm) animal heme peroxidase 0.0225 0.3384 0.9592
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0101 0.0121
Mycobacterium ulcerans 6-phosphofructokinase 0.0107 0.1413 0.4506
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0101 0.0121
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0167 0.0314
Brugia malayi phosphofructokinase 0.0107 0.1413 0.3899
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0368 0.0964
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0066 0.0715 0.2271
Onchocerca volvulus 0.007 0.0797 0.221
Brugia malayi hypothetical protein 0.007 0.0797 0.2119
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0198 0.2933 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0198 0.2933 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0129 0.1782 0.5431
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0129 0.1782 0.5839
Onchocerca volvulus 0.0126 0.1727 0.5012
Leishmania major ATP-dependent phosphofructokinase 0.0107 0.1413 0.4706
Giardia lamblia Pyruvate kinase 0.0033 0.0167 0.033
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.0167 0.033
Brugia malayi 6-phosphofructokinase 0.0107 0.1413 0.3899
Brugia malayi Peroxidasin 0.0225 0.3384 0.9585
Leishmania major pyruvate kinase 0.0033 0.0167 0.0363
Loa Loa (eye worm) blistered cuticle protein 3 0.0225 0.3384 0.9592
Entamoeba histolytica phosphofructokinase, putative 0.0107 0.1413 1
Echinococcus granulosus RUN 0.0126 0.1727 0.1675
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0107 0.1413 0.4706
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0101 0.0121
Onchocerca volvulus Dual oxidase homolog 0.0225 0.3384 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0069 0.0766 0.4806
Loa Loa (eye worm) hypothetical protein 0.0034 0.0179 0.0507
Brugia malayi Animal haem peroxidase family protein 0.0225 0.3384 0.9585
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0198 0.2933 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.2103 0.2054
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0167 0.0473
Plasmodium falciparum LCCL domain-containing protein 0.0126 0.1727 0.5199
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Trypanosoma brucei pyruvate kinase 1 0.0033 0.0167 0.0363
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0305 0.0653
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0215 0.3229 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0107 0.1413 1
Brugia malayi Animal haem peroxidase family protein 0.0225 0.3384 0.9585
Brugia malayi Blistered cuticle protein 3 0.0225 0.3384 0.9585
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0368 0.0964
Loa Loa (eye worm) acetyltransferase 0.0153 0.2175 0.6166
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0101 0.0121
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.0101 0.0714
Schistosoma mansoni survival motor neuron protein 0.0048 0.0413 0.0353
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Chlamydia trachomatis pyruvate kinase 0.0033 0.0167 0.0233
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.1413 0.4267
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0064 0.0683 0.216
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Schistosoma mansoni pyruvate kinase 0.0033 0.0167 0.0105
Echinococcus multilocularis RUN 0.0126 0.1727 0.1685
Echinococcus multilocularis Polycystic kidney disease protein 0.0126 0.1727 0.1685
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0198 0.2933 0.2889
Loa Loa (eye worm) hypothetical protein 0.0225 0.3384 0.9592
Brugia malayi hypothetical protein 0.0233 0.3528 1
Schistosoma mansoni lipoxygenase 0.0619 1 1
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0198 0.2933 0.2889
Plasmodium vivax multidomain scavenger receptor, putative 0.0126 0.1727 0.5199
Echinococcus multilocularis ribonuclease H1 0.0027 0.0063 0.0012
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0215 0.3229 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0368 0.0307
Echinococcus multilocularis pyruvate kinase 0.0033 0.0167 0.0117
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.044 0.1247
Brugia malayi hypothetical protein 0.0225 0.3384 0.9585
Brugia malayi bZIP transcription factor family protein 0.009 0.112 0.3051
Echinococcus granulosus lipoxygenase domain containing protein 0.0126 0.1727 0.1675
Loa Loa (eye worm) hypothetical protein 0.0126 0.1727 0.4896
Brugia malayi Animal haem peroxidase family protein 0.0225 0.3384 0.9585
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0368 0.0964
Loa Loa (eye worm) 6-phosphofructokinase 0.0107 0.1413 0.4007
Loa Loa (eye worm) hypothetical protein 0.0126 0.1727 0.4896
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0029 0.0101 0.0133
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0215 0.3229 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0198 0.2933 0.8315
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.0167 0.0301
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0167 0.0363
Brugia malayi 6-phosphofructokinase 0.0107 0.1413 0.3899
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0107 0.1413 0.4706
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.044 0.1089
Schistosoma mansoni hypothetical protein 0.0048 0.0413 0.0353
Echinococcus multilocularis lipoxygenase domain containing protein 0.0126 0.1727 0.1685
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.1413 0.4267
Echinococcus granulosus pyruvate kinase 0.0033 0.0167 0.0105
Echinococcus granulosus 6 phosphofructokinase 0.0107 0.1413 0.1359
Brugia malayi glucose-6-phosphate dehydrogenase 0.0198 0.2933 0.8284
Schistosoma mansoni loxhd1 0.0126 0.1727 0.1675
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.0167 0.033
Echinococcus granulosus lipoxygenase domain containing protein 0.0126 0.1727 0.1675
Echinococcus multilocularis peroxidasin 0.0225 0.3384 0.335
Schistosoma mansoni hypothetical protein 0.01 0.1294 0.1239
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0305 0.0766
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0305 0.2159
Loa Loa (eye worm) animal heme peroxidase 0.0225 0.3384 0.9592
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0101 0.0121
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0215 0.3229 1
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.0167 0.033
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0413 0.1011
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0101 0.0132
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.159 0.4508
Brugia malayi hypothetical protein 0.0126 0.1727 0.4804
Schistosoma mansoni hypothetical protein 0.0126 0.1727 0.1675
Brugia malayi acetyltransferase, GNAT family protein 0.0153 0.2175 0.6097
Onchocerca volvulus Peroxidasin homolog 0.0225 0.3384 1
Brugia malayi MH2 domain containing protein 0.0118 0.159 0.4409
Brugia malayi Animal haem peroxidase family protein 0.0225 0.3384 0.9585
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0198 0.2933 1
Onchocerca volvulus Chorion peroxidase homolog 0.0225 0.3384 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.3528 1
Onchocerca volvulus Peroxidase homolog 0.0225 0.3384 1
Schistosoma mansoni polycystin 1-related 0.0126 0.1727 0.1675

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.05 uM In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer ChEMBL. 1279173
IC50 (binding) = 1.05 uM In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer ChEMBL. 1279173

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

1 literature reference was collected for this gene.

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