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Literature summary for 3.6.1.12 extracted from

  • Llona-Minguez, S.; Haeggblad, M.; Martens, U.; Johansson, L.; Sigmundsson, K.; Lundbaeck, T.; Loseva, O.; Jemth, A.S.; Lundgren, B.; Jensen, A.J.; Scobie, M.; Helleday, T.
    Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 2 pyridone- and pyrimidinone-derived systems (2017), Bioorg. Med. Chem. Lett., 27, 3219-3225 .
    View publication on PubMed
Search for more literature for 3.6.1.12

Inhibitors

Inhibitors Comment Organism Structure
1,6,7-trimethyl-8-[(4-methylphenyl)methyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 93% inhibition at 0.01 mM Homo sapiens
1-(2-hydroxyethyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one 3% inhibition at 0.01 mM Homo sapiens
1-(3-bromophenyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one 97% inhibition at 0.01 mM Homo sapiens
1-(4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one 80% inhibition at 0.01 mM Homo sapiens
1-[[4-(5-methyl-4-oxo-3-phenyl-4,5-dihydro[1,2]oxazolo[4,5-c]pyridin-6-yl)phenyl]methyl]pyrrolidine-2,5-dione
-
 Homo sapiens
2,3-dimethyl-5-oxo-N-(1-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide 93% inhibition at 0.01 mM Homo sapiens
2,6-dimethyl-1-(4-methylphenyl)-5-phenylpyrimidin-4(1H)-one 64% inhibition at 0.01 mM Homo sapiens
2-chloro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide 39% inhibition at 0.01 mM Homo sapiens
2-chloro-N-[2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide 69% inhibition at 0.01 mM Homo sapiens
2-chloro-N-[5-oxo-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide 91% inhibition at 0.01 mM Homo sapiens
2-methyl-N-(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide 97% inhibition at 0.01 mM Homo sapiens
2-[[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl]-6-phenylpyrimidin-4(5H)-one 95% inhibition at 0.01 mM Homo sapiens
3,5-dimethyl-6-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
3-(2-chlorophenyl)-5-methyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
3-(2-chlorophenyl)-5-methyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one 94% inhibition at 0.01 mM Homo sapiens
3-(2-methoxyethyl)-1,6,7-trimethyl-8-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 46% inhibition at 0.01 mM Homo sapiens
3-(2-methoxyethyl)-1,7-dimethyl-8-(2-phenylpropyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 63% inhibition at 0.01 mM Homo sapiens
3-(2-methoxyethyl)-1,7-dimethyl-8-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 19% inhibition at 0.01 mM Homo sapiens
3-(4-chlorophenyl)-2,5-dimethyl-6-propylpyrazolo[1,5-a]pyrimidin-7(4H)-one complete inhibition at 0.01 mM Homo sapiens
3-(4-methoxyphenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9(4H)-one 99% inhibition at 0.01 mM Homo sapiens
3-butyl-1,6,7,8-tetramethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 56% inhibition at 0.01 mM Homo sapiens
4-methyl-N-(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide 23% inhibition at 0.01 mM Homo sapiens
5-(2-methoxyphenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one 97% inhibition at 0.01 mM Homo sapiens
5-benzyl-3-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-2-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl]furo[3,2-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-3,6-diphenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-3-(pyridin-2-yl)-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-3-(pyridin-3-yl)-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-3-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-3-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one 88% inhibition at 0.01 mM Homo sapiens
5-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
5-methyl-6-[4-[(morpholin-4-yl)methyl]phenyl]-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
6-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one complete inhibition at 0.01 mM Homo sapiens
6-butyl-3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one complete inhibition at 0.01 mM Homo sapiens
6-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one complete inhibition at 0.01 mM Homo sapiens
6-chloro-2-(methoxymethyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one 26% inhibition at 0.01 mM Homo sapiens
6-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
6-[4-[(dimethylamino)methyl]phenyl]-5-methyl-3-phenylfuro[3,2-c]pyridin-4(5H)-one 91% inhibition at 0.01 mM Homo sapiens
6-[4-[(dimethylamino)methyl]phenyl]-5-methyl-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
-
 Homo sapiens
8-benzyl-1,3,6,7-tetramethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 49% inhibition at 0.01 mM Homo sapiens
8-benzyl-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 85% inhibition at 0.01 mM Homo sapiens
8-benzyl-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 25% inhibition at 0.01 mM Homo sapiens
8-benzyl-3-(2-methoxyethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione 93% inhibition at 0.01 mM Homo sapiens
methyl [3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]acetate 91% inhibition at 0.01 mM Homo sapiens
methyl [3-(3,4-dimethoxyphenyl)-2,6-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]acetate 26% inhibition at 0.01 mM Homo sapiens
additional information high-throughput screening of a commercial compound (ChemBridge DiverSET) and and proprietary (Chemical Biology Consortium Sweden, CBCS) libraries revealing pyridone- and pyrimidinone-derived systems as inhibitors of the human dCTP pyrophosphatase 1 (dCTPase), structure-activity-relationships (SAR) and ligand efficiency scores are analyzed, overview. No inhibition by 6-[4-(benzyloxy)phenyl]-5-methyl-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one and 2-methyl-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide Homo sapiens
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide 91% inhibition at 0.01 mM Homo sapiens
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide 85% inhibition at 0.01 mM Homo sapiens
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide 17% inhibition at 0.01 mM Homo sapiens
N-benzyl-2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide 67% inhibition at 0.01 mM Homo sapiens
triptolide
-
 Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens Q9H773
-
-

Synonyms

Synonyms Comment Organism
dCTP pyrophosphatase 1
-
 Homo sapiens
dCTPase
-
 Homo sapiens

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.00028
-
 pH and temperature not specified in the publication Homo sapiens 3-(2-chlorophenyl)-5-methyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
0.00058
-
 pH and temperature not specified in the publication Homo sapiens 2-methyl-N-(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
0.00085
-
 pH and temperature not specified in the publication Homo sapiens 5-methyl-3-(pyridin-3-yl)-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.00089
-
 pH and temperature not specified in the publication Homo sapiens 1-[[4-(5-methyl-4-oxo-3-phenyl-4,5-dihydro[1,2]oxazolo[4,5-c]pyridin-6-yl)phenyl]methyl]pyrrolidine-2,5-dione
0.0009
-
 pH and temperature not specified in the publication Homo sapiens 6-[4-[(dimethylamino)methyl]phenyl]-5-methyl-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.0012
-
 pH and temperature not specified in the publication Homo sapiens 5-methyl-6-[4-[(morpholin-4-yl)methyl]phenyl]-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.0014
-
 pH and temperature not specified in the publication Homo sapiens 2,3-dimethyl-5-oxo-N-(1-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
0.0014
-
 pH and temperature not specified in the publication Homo sapiens 5-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.0015
-
 pH and temperature not specified in the publication Homo sapiens 5-methyl-3-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.0016
-
 pH and temperature not specified in the publication Homo sapiens 3-(2-chlorophenyl)-5-methyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.0016
-
 pH and temperature not specified in the publication Homo sapiens 5-methyl-3-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
0.0018
-
 pH and temperature not specified in the publication Homo sapiens 5-benzyl-3-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.0084
-
 pH and temperature not specified in the publication Homo sapiens 5-methyl-3-(pyridin-2-yl)-6-[4-[(pyrrolidin-1-yl)methyl]phenyl][1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.1
-
 above, pH and temperature not specified in the publication Homo sapiens 3,5-dimethyl-6-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.1
-
 above, pH and temperature not specified in the publication Homo sapiens 5-methyl-2-phenyl-6-[4-[(pyrrolidin-1-yl)methyl]phenyl]furo[3,2-c]pyridin-4(5H)-one
0.1
-
 above, pH and temperature not specified in the publication Homo sapiens 5-methyl-3,6-diphenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
0.1
-
 above, pH and temperature not specified in the publication Homo sapiens 6-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one