Detailed information for compound 1287257

Basic information

Technical information
  • TDR Targets ID: 1287257
  • Name: N-[2-[(3-fluorophenyl)amino]-2-oxoethyl]-N-me thyl-2-phenylsulfanylpyridine-3-carboxamide
  • MW: 395.45 | Formula: C21H18FN3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)c1cccnc1Sc1ccccc1)C)Nc1cccc(c1)F
  • InChi: 1S/C21H18FN3O2S/c1-25(14-19(26)24-16-8-5-7-15(22)13-16)21(27)18-11-6-12-23-20(18)28-17-9-3-2-4-10-17/h2-13H,14H2,1H3,(H,24,26)
  • InChiKey: FLPQUIIOQDJVDX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[(3-fluorophenyl)amino]-2-oxo-ethyl]-N-methyl-2-phenylsulfanyl-pyridine-3-carboxamide
  • N-[2-[(3-fluorophenyl)amino]-2-oxoethyl]-N-methyl-2-(phenylthio)-3-pyridinecarboxamide
  • N-[2-[(3-fluorophenyl)amino]-2-keto-ethyl]-N-methyl-2-(phenylthio)nicotinamide
  • ZINC06589103

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

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
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0655 0.941 0.941
Echinococcus multilocularis phosphomannomutase 0.0092 0.0998 0.106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0311 0.0331
Trypanosoma brucei phosphomannose isomerase 0.0302 0.4136 0.4395
Echinococcus granulosus phosphomannomutase 0.0092 0.0998 0.106
Trypanosoma brucei hexokinase 0.0317 0.4364 0.4638
Trichomonas vaginalis CAMK family protein kinase 0.0141 0.1729 0.1729
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0311 0.0331
Loa Loa (eye worm) hexokinase 0.0098 0.1093 0.1093
Trypanosoma cruzi hexokinase, putative 0.0317 0.4364 0.4638
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0284 0.3874 0.4117
Brugia malayi serine/threonine-protein kinase plk-2 0.0284 0.3874 0.3874
Echinococcus granulosus hexokinase 0.0317 0.4364 0.4638
Schistosoma mansoni hypothetical protein 0.0171 0.2181 0.2318
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0302 0.4136 0.4134
Echinococcus multilocularis tar DNA binding protein 0.0127 0.1523 0.1618
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0809 0.0809
Trypanosoma cruzi hypothetical protein, conserved 0.064 0.9192 0.9768
Brugia malayi RNA binding protein 0.0127 0.1523 0.1523
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.3364 0.3364
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.3364 0.3364
Brugia malayi hexokinase type II 0.0101 0.1133 0.1133
Echinococcus granulosus hexokinase type 2 0.0317 0.4364 0.4638
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0004 0.0004
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0655 0.941 1
Leishmania major phosphomannose isomerase 0.0302 0.4136 0.4136
Trypanosoma cruzi polo-like protein kinase, putative 0.0284 0.3874 0.4117
Onchocerca volvulus 0.0317 0.4364 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.2858 0.2858
Loa Loa (eye worm) glutaminase 2 0.0274 0.3718 0.3718
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.1523 0.1523
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.2328 0.3952
Entamoeba histolytica phosphomannose isomerase, putative 0.0302 0.4136 0.4136
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Schistosoma mansoni glutaminase 0.0274 0.3718 0.3951
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0296 0.4052 0.4052
Trypanosoma cruzi hexokinase, putative 0.0317 0.4364 0.4638
Entamoeba histolytica mannose-6-phosphate isomerase, putative 0.0138 0.1691 0.1691
Loa Loa (eye worm) phosphomannomutase 2 0.0092 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0025 0.0004 0.0004
Brugia malayi Hexokinase family protein 0.0317 0.4364 0.4364
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0211 0.2775 0.2948
Echinococcus granulosus GPCR family 2 0.0079 0.0809 0.086
Treponema pallidum hexokinase (hxk) 0.0317 0.4364 0.4638
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0302 0.4136 0.4136
Echinococcus multilocularis hexokinase 0.0317 0.4364 0.4638
Loa Loa (eye worm) RNA binding protein 0.0127 0.1523 0.1523
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.0809 0.086
Entamoeba histolytica serine/threonine protein kinase, putative 0.0284 0.3874 0.3874
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0284 0.3874 0.3874
Plasmodium falciparum phosphomannomutase, putative 0.0092 0.0998 0.0994
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.32 0.32
Loa Loa (eye worm) hexokinase 0.0199 0.2599 0.2599
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0284 0.3874 0.4117
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0227 0.3021 1
Entamoeba histolytica hexokinase 1 0.0317 0.4364 0.4364
Loa Loa (eye worm) TAR-binding protein 0.0127 0.1523 0.1523
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative 0.0402 0.5638 0.5991
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0302 0.4136 0.4134
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0655 0.941 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.068 0.9784 0.9784
Trypanosoma brucei hexokinase, putative 0.0317 0.4364 0.4638
Loa Loa (eye worm) hypothetical protein 0.0079 0.0809 0.0809
Entamoeba histolytica phosphomannomutase, putative 0.0092 0.0998 0.0998
Brugia malayi Hexokinase family protein 0.0199 0.2599 0.2599
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.32 0.32
Schistosoma mansoni kinase 0.0144 0.1785 0.1897
Onchocerca volvulus 0.0317 0.4364 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0311 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Brugia malayi TAR-binding protein 0.0127 0.1523 0.1523
Schistosoma mansoni hexokinase 0.0317 0.4364 0.4638
Giardia lamblia Kinase, PLK 0.0284 0.3874 0.3874
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.0164 0.2071 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.1133 0.1133
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0311 0.0311
Mycobacterium ulcerans hypothetical protein 0.0074 0.0728 0.0774
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0074 0.0728 0.0728
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0074 0.0728 0.0774
Schistosoma mansoni phosphomannomutase 0.0092 0.0998 0.106
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0074 0.0728 0.0774
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0296 0.4052 0.4052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0311 0.0331
Trypanosoma cruzi polo-like protein kinase, putative 0.0284 0.3874 0.4117
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.068 0.9784 0.9784
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0402 0.5638 0.5991
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0655 0.941 1
Echinococcus multilocularis hexokinase 0.0317 0.4364 0.4638
Echinococcus multilocularis hexokinase type 2 0.0317 0.4364 0.4638
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0284 0.3874 0.3874
Onchocerca volvulus 0.0317 0.4364 1
Mycobacterium ulcerans glutaminase 0.0274 0.3718 0.3951
Schistosoma mansoni hypothetical protein 0.0079 0.0809 0.086
Brugia malayi N-terminal motif family protein 0.0181 0.2328 0.2328
Onchocerca volvulus Hexokinase homolog 0.0199 0.2599 0.4756
Schistosoma mansoni hypothetical protein 0.0079 0.0809 0.086
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0402 0.5638 0.5991
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0004 0.0004
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.068 0.9784 0.9784
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0428 0.6016 0.6015
Loa Loa (eye worm) hypothetical protein 0.0171 0.2181 0.2181
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0655 0.941 0.941
Trypanosoma cruzi hypothetical protein, conserved 0.064 0.9192 0.9768
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0302 0.4136 0.4136
Trichomonas vaginalis CAMK family protein kinase 0.0141 0.1729 0.1729
Plasmodium falciparum hexokinase 0.0317 0.4364 0.4362
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.0164 0.2071 0.5859
Trypanosoma cruzi phosphomannose isomerase, putative 0.0302 0.4136 0.4395
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0655 0.941 1
Plasmodium vivax phosphomannomutase, putative 0.0092 0.0998 0.0994
Toxoplasma gondii phosphomannose isomerase type I protein 0.0302 0.4136 0.4134
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0655 0.941 1
Schistosoma mansoni hypothetical protein 0.0079 0.0809 0.086
Trypanosoma cruzi phosphomannomutase, putative 0.0092 0.0998 0.106
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1523 0.1618
Schistosoma mansoni serine/threonine protein kinase 0.0284 0.3874 0.4117
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0428 0.6016 0.6393
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Leishmania major hypothetical protein, conserved 0.064 0.9192 0.9192
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1523 0.1618
Brugia malayi MH2 domain containing protein 0.0239 0.32 0.32
Trypanosoma cruzi phosphomannose isomerase, putative 0.0302 0.4136 0.4395
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0311 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Echinococcus granulosus citrate lyase subunit beta protein 0.0074 0.0728 0.0774
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1523 0.1618
Leishmania major hexokinase, putative 0.0317 0.4364 0.4364
Brugia malayi Hexokinase family protein 0.0098 0.1093 0.1093
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Echinococcus granulosus mannose 6 phosphate isomerase 0.0302 0.4136 0.4395
Schistosoma mansoni hypothetical protein 0.0079 0.0809 0.086
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.068 0.9784 0.9784
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0074 0.0728 0.0774
Echinococcus multilocularis citrate lyase subunit beta protein 0.0074 0.0728 0.0774
Loa Loa (eye worm) hypothetical protein 0.0101 0.1133 0.1133
Loa Loa (eye worm) hypothetical protein 0.0181 0.2328 0.2328
Brugia malayi glutaminase DH11.1 0.0274 0.3718 0.3718
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.068 0.9784 0.9784
Loa Loa (eye worm) hexokinase type II 0.0317 0.4364 0.4364
Toxoplasma gondii hexokinase 0.0317 0.4364 0.4362
Trypanosoma brucei phosphomannomutase 0.0092 0.0998 0.106
Echinococcus granulosus tar DNA binding protein 0.0127 0.1523 0.1618
Trypanosoma brucei hypothetical protein, conserved 0.064 0.9192 0.9768
Trichomonas vaginalis glutaminase, putative 0.0274 0.3718 0.3718
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0302 0.4136 0.4395
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1523 0.1618
Brugia malayi hexokinase 0.0317 0.4364 0.4364
Echinococcus granulosus hexokinase 0.0317 0.4364 0.4638
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.0809 0.086
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0074 0.0728 0.0728
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0655 0.941 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0311 0.0331
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0217 0.2869 0.3048
Brugia malayi hypothetical protein 0.0025 0.0004 0.0004
Onchocerca volvulus Serine\/threonine kinase homolog 0.0284 0.3874 0.8544
Leishmania major hypothetical protein, conserved 0.0025 0.0004 0.0004
Onchocerca volvulus 0.0199 0.2599 0.4756
Echinococcus multilocularis GPCR, family 2 0.0079 0.0809 0.086
Echinococcus multilocularis hexokinase 0.0317 0.4364 0.4638
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1523 0.1618
Toxoplasma gondii phosphomannomutase 0.0092 0.0998 0.0994
Brugia malayi phosphomannomutase 2 0.0092 0.0998 0.0998
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0302 0.4136 0.4136
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.068 0.9784 0.9784
Echinococcus granulosus hexokinase 0.0317 0.4364 0.4638
Leishmania major hypothetical protein, conserved 0.0402 0.5638 0.5638
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0302 0.4136 0.4136
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0074 0.0728 0.0774
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.068 0.9784 0.9784
Entamoeba histolytica hexokinase 2 0.0317 0.4364 0.4364
Trypanosoma brucei hexokinase 0.0317 0.4364 0.4638
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0655 0.941 1
Loa Loa (eye worm) hexokinase 0.0317 0.4364 0.4364
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0809 0.0809
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0074 0.0728 0.0774
Loa Loa (eye worm) glutaminase 0.0274 0.3718 0.3718
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.0809 0.086
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0655 0.941 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0311 0.0311
Mycobacterium ulcerans hypothetical protein 0.0074 0.0728 0.0774
Loa Loa (eye worm) hexokinase 0.0317 0.4364 0.4364
Loa Loa (eye worm) hypothetical protein 0.025 0.3364 0.3364
Brugia malayi glucose-6-phosphate dehydrogenase 0.0655 0.941 0.941
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.0809 0.086
Trichomonas vaginalis CAMK family protein kinase 0.0284 0.3874 0.3874
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.3364 0.3364
Leishmania major phosphomannomutase, putative 0.0092 0.0998 0.0998
Plasmodium vivax hexokinase, putative 0.0317 0.4364 0.4362
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0809 0.0809
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.2181 0.2181
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.1523 0.1523
Trichomonas vaginalis phosphomannomutase, putative 0.0092 0.0998 0.0998
Trypanosoma brucei polo-like protein kinase 0.0284 0.3874 0.4117
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0302 0.4136 0.4395
Schistosoma mansoni mannose-6-phosphate isomerase 0.0302 0.4136 0.4395
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0004 0.0004
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0302 0.4136 0.4136
Leishmania major hexokinase, putative 0.0317 0.4364 0.4364
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0311 0.0331

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 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) 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
Homo sapiens 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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