Literature summary for 1.14.13.9 extracted from

Walker, A.L.; Ancellin, N.; Beaufils, B.; Bergeal, M.; Binnie, M.; Bouillot, A.; Clapham, D.; Denis, A.; Haslam, C.P.; Holmes, D.S.; Hutchinson, J.P.; Liddle, J.; McBride, A.; Mirguet, O.; Mowat, C.G.; Rowland, P.; Tiberghien, N.; Trottet, L.; Uings, I.; Webster, S.P.; Zheng, X.; Mole, D.J.
Development of a series of kynurenine 3-monooxygenase inhibitors leading to a clinical candidate for the treatment of acute pancreatitis (2017), J. Med. Chem., 60, 3383-3404 .

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Inhibitors

Inhibitors	Comment	Organism
(R)-3-(5-chloro-2-oxo-6-(1-(pyridin-2-yl)ethoxy)benzo[d]oxazol-3(2H)-yl)propanoate	-	Pseudomonas fluorescens
(S)-3-(5-Chloro-2-oxo-6-(1-(pyridin-2-yl)ethoxy)benzo[d]oxazol-3(2H)-yl)propanoate	-	Pseudomonas fluorescens
3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-propanoic acid	-	Pseudomonas fluorescens
3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid	-	Pseudomonas fluorescens
3-(5-chloro-6-ethoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid	-	Pseudomonas fluorescens
3-(5-chloro-6-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid	-	Pseudomonas fluorescens
3-(5-chloro-6-methoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-propanoic acid	-	Pseudomonas fluorescens
3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-2-oxo-6-[(1R)-1-(pyridazin-3-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-2-oxo-6-[(1R)-1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzothiazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-2-oxo-6-[(1R)-1-(pyrimidin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-2-oxo-6-[1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-2-oxo-6-[2-(pyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-(2-methylpropyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(4-methylpyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(5-chloropyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]-propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(5-chloropyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(5-fluoropyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(5-fluoropyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(5-methylpyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]-propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(5-methylpyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(6-methylpyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[5-chloro-6-[(1R)-1-(pyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[6-(benzyloxy)-5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid	-	Pseudomonas fluorescens
3-[6-chloro-3-oxo-7-[(1R)-1-(pyridin-2-yl)ethoxy]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]propanoic acid	-	Pseudomonas fluorescens
3-[6-chloro-5-[(1R)-1-(pyridin-2-yl)ethoxy]-1H-indazol-1-yl]propanoic acid	-	Pseudomonas fluorescens
3-[6-chloro-5-[(1R)-1-(pyridin-2-yl)ethoxy]-1H-indol-1-yl]-propanoic acid	-	Pseudomonas fluorescens
additional information	development and optimization of a series of inhibitors	Pseudomonas fluorescens

Organism

Organism	UniProt	Comment	Textmining
Pseudomonas fluorescens	Q84HF5	-	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.0000013	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-2-oxo-6-[(1R)-1-(pyridazin-3-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.000002	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-2-oxo-6-[(1R)-1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzothiazol-3-yl]propanoic acid
0.000002	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
0.0000025	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	(R)-3-(5-chloro-2-oxo-6-(1-(pyridin-2-yl)ethoxy)benzo[d]oxazol-3(2H)-yl)propanoate
0.0000025	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(5-fluoropyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.00000316	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(5-methylpyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.00000316	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(5-chloropyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.00000316	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[6-chloro-5-[(1R)-1-(pyridin-2-yl)ethoxy]-1H-indazol-1-yl]propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-2-oxo-6-[1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(5-methylpyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]-propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(5-chloropyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]-propanoic acid
0.0000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(5-fluoropyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
0.00000398	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(4-methylpyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.000005	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-(5-chloro-6-ethoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
0.000005	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-2-oxo-6-[(1R)-1-(pyrimidin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid
0.000005	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(6-methylpyridin-2-yl)ethoxy]-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.000005	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[6-chloro-3-oxo-7-[(1R)-1-(pyridin-2-yl)ethoxy]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]propanoic acid
0.000005	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[6-chloro-5-[(1R)-1-(pyridin-2-yl)ethoxy]-1H-indol-1-yl]-propanoic acid
0.000005	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-[(1R)-1-(pyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
0.0000063	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-propanoic acid
0.00001	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-(5-chloro-6-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
0.00001	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid
0.0000126	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
0.000013	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-(2-methylpropyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.000013	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-(5-chloro-6-methoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-propanoic acid
0.000025	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.000025	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[6-(benzyloxy)-5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.000032	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-6-(2-methoxyethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
0.00025	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	(S)-3-(5-Chloro-2-oxo-6-(1-(pyridin-2-yl)ethoxy)benzo[d]oxazol-3(2H)-yl)propanoate
0.000794	-	pH and temperature not specified in the publication	Pseudomonas fluorescens	3-[5-chloro-2-oxo-6-[2-(pyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl]-propanoic acid

General Information

General Information	Comment	Organism
drug target	the enzyme is a clinical candidate for the treatment of acute pancreatitis	Pseudomonas fluorescens