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Literature summary extracted from

  • Panda, M.; Ramachandran, S.; Ramachandran, V.; Shirude, P.S.; Humnabadkar, V.; Nagalapur, K.; Sharma, S.; Kaur, P.; Guptha, S.; Narayan, A.; Mahadevaswamy, J.; Ambady, A.; Hegde, N.; Rudrapatna, S.S.; Hosagrahara, V.P.; Sambandamurthy, V.K.; Raichurkar, A.
    Discovery of pyrazolopyridones as a novel class of noncovalent DprE1 inhibitor with potent anti-mycobacterial activity (2014), J. Med. Chem., 57, 4761-4771.
    View publication on PubMed

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.1.98.3 1,3-dimethyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 1,3-dimethyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 1-(6-methoxy-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-N-(3-(trifluoromethyl)benzyl)methanamine
-
 Mycobacterium tuberculosis
1.1.98.3 1-(6-methoxy-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-N-(3-(trifluoromethyl)benzyl)methanamine
-
 Mycolicibacterium smegmatis
1.1.98.3 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one BTZ043 Mycobacterium tuberculosis
1.1.98.3 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one BTZ043 Mycolicibacterium smegmatis
1.1.98.3 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one PBTZ169 Mycobacterium tuberculosis
1.1.98.3 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one PBTZ169 Mycolicibacterium smegmatis
1.1.98.3 3,7-dimethyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3,7-dimethyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-(((3-methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]-pyridin-5-yl)methylamino)methyl)benzonitrile
-
 Mycobacterium tuberculosis
1.1.98.3 3-(((3-methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]-pyridin-5-yl)methylamino)methyl)benzonitrile
-
 Mycolicibacterium smegmatis
1.1.98.3 3-cyclopropyl-1-phenyl-5-(((6-(trifluoromethyl)pyridin-2-yl)-methylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-cyclopropyl-1-phenyl-5-(((6-(trifluoromethyl)pyridin-2-yl)-methylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-cyclopropyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-cyclopropyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-cyclopropyl-5-(((3-methyl-6-(trifluoromethyl)pyridin-2-yl)-methylamino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-cyclopropyl-5-(((3-methyl-6-(trifluoromethyl)pyridin-2-yl)-methylamino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-cyclopropyl-5-((2-fluoro-3-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-cyclopropyl-5-((2-fluoro-3-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-cyclopropyl-5-((2-fluoro-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-cyclopropyl-5-((2-fluoro-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-cyclopropyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-cyclopropyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-isopropyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-isopropyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-1-(pyridin-2-yl)-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-1-(pyridin-2-yl)-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-1-p-tolyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-1-p-tolyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-1-phenyl-5-((7-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-1-phenyl-5-((7-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-5-((3-methylbenzylamino)methyl)-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-5-((3-methylbenzylamino)methyl)-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-5-((methyl(3-(trifluoromethyl)benzyl)amino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-5-((methyl(3-(trifluoromethyl)benzyl)amino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 3-methyl-6-oxo-1-phenyl-N-(3-(trifluoromethyl)benzyl)-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
-
 Mycobacterium tuberculosis
1.1.98.3 3-methyl-6-oxo-1-phenyl-N-(3-(trifluoromethyl)benzyl)-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
-
 Mycolicibacterium smegmatis
1.1.98.3 5-((3,4-dimethylbenzylamino)methyl)-3-methyl-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 5-((3,4-dimethylbenzylamino)methyl)-3-methyl-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 5-((3-fluorobenzylamino)methyl)-3-methyl-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 5-((3-fluorobenzylamino)methyl)-3-methyl-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 5-((benzylamino)methyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]-pyridin-6(7H)-one
-
 Mycobacterium tuberculosis
1.1.98.3 5-((benzylamino)methyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]-pyridin-6(7H)-one
-
 Mycolicibacterium smegmatis
1.1.98.3 ethyl {2-[(1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl}carbamate TCA1 Mycobacterium tuberculosis
1.1.98.3 ethyl {2-[(1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl}carbamate TCA1 Mycolicibacterium smegmatis
1.1.98.3 N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
-
 Mycobacterium tuberculosis
1.1.98.3 N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
-
 Mycolicibacterium smegmatis

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
1.1.98.3 trans,octacis-decaprenylphospho-beta-D-ribofuranose + FAD Mycobacterium tuberculosis
-
 trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + FADH2
-
 ?
1.1.98.3 trans,octacis-decaprenylphospho-beta-D-ribofuranose + FAD Mycolicibacterium smegmatis
-
 trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + FADH2
-
 ?
1.1.98.3 trans,octacis-decaprenylphospho-beta-D-ribofuranose + FAD Mycobacterium tuberculosis H37Rv
-
 trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + FADH2
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
1.1.98.3 Mycobacterium tuberculosis P9WJF1
-
-
1.1.98.3 Mycobacterium tuberculosis H37Rv P9WJF1
-
-
1.1.98.3 Mycolicibacterium smegmatis P9WJF1
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
1.1.98.3 trans,octacis-decaprenylphospho-beta-D-ribofuranose + FAD
-
 Mycobacterium tuberculosis trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + FADH2
-
 ?
1.1.98.3 trans,octacis-decaprenylphospho-beta-D-ribofuranose + FAD
-
 Mycolicibacterium smegmatis trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + FADH2
-
 ?
1.1.98.3 trans,octacis-decaprenylphospho-beta-D-ribofuranose + FAD
-
 Mycobacterium tuberculosis H37Rv trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose + FADH2
-
 ?

Synonyms

EC Number Synonyms Comment Organism
1.1.98.3 decaprenylphosphoryl-beta-D-ribose-2'-epimerase
-
 Mycobacterium tuberculosis
1.1.98.3 decaprenylphosphoryl-beta-D-ribose-2'-epimerase
-
 Mycolicibacterium smegmatis
1.1.98.3 DprE1
-
 Mycobacterium tuberculosis
1.1.98.3 DprE1
-
 Mycolicibacterium smegmatis
1.1.98.3 Rv3790
-
 Mycobacterium tuberculosis
1.1.98.3 Rv3790
-
 Mycolicibacterium smegmatis

Cofactor

EC Number Cofactor Comment Organism Structure
1.1.98.3 FAD
-
 Mycobacterium tuberculosis
1.1.98.3 FAD
-
 Mycolicibacterium smegmatis

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
1.1.98.3 0.000005
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-cyclopropyl-5-((2-fluoro-3-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.000005
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-isopropyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.000007
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.00001
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-cyclopropyl-5-(((3-methyl-6-(trifluoromethyl)pyridin-2-yl)-methylamino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.00001
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-cyclopropyl-5-((2-methyl-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.00004
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-cyclopropyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.00006
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-5-((methyl(3-(trifluoromethyl)benzyl)amino)methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.00007
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-cyclopropyl-5-((2-fluoro-5-(trifluoromethyl)benzylamino)-methyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.0004
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.0005
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-cyclopropyl-1-phenyl-5-(((6-(trifluoromethyl)pyridin-2-yl)-methylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.0006
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-1-p-tolyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.001
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-6-oxo-1-phenyl-N-(3-(trifluoromethyl)benzyl)-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
1.1.98.3 0.0012
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 5-((3,4-dimethylbenzylamino)methyl)-3-methyl-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.0014
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 5-((benzylamino)methyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]-pyridin-6(7H)-one
1.1.98.3 0.002
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 5-((3-fluorobenzylamino)methyl)-3-methyl-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.0026
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-(((3-methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]-pyridin-5-yl)methylamino)methyl)benzonitrile
1.1.98.3 0.0028
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-5-((3-methylbenzylamino)methyl)-1-phenyl-1Hpyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.0062
-
 pH and temperature not specified in the publication Mycolicibacterium smegmatis 3-methyl-1-phenyl-5-((7-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.01
-
 IC50 above 0.01 mM, pH and temperature not specified in the publication Mycolicibacterium smegmatis 1-(6-methoxy-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-N-(3-(trifluoromethyl)benzyl)methanamine
1.1.98.3 0.01
-
 IC50 above 0.01 mM, pH and temperature not specified in the publication Mycolicibacterium smegmatis 3,7-dimethyl-1-phenyl-5-((3-(trifluoromethyl)benzylamino)-methyl)-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
1.1.98.3 0.1
-
 IC50 above 0.1 mM, pH and temperature not specified in the publication Mycolicibacterium smegmatis 1,3-dimethyl-5-((3-(trifluoromethyl)benzylamino)methyl)-1Hpyrazolo[3,4-b]pyridin-6(7H)-one