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Literature summary for 3.6.1.12 extracted from
- Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 1 triazoles, triazolopyrimidines, triazinoindoles, quinoline hydrazones and arylpiperazines (2017), Bioorg. Med. Chem. Lett., 27, 3897-3904 .
Inhibitors
| Inhibitors | Comment | Organism | Structure |
|---|---|---|---|
| (2-chlorophenyl)[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone | 91% inhibition at 0.01 mM | Homo sapiens |  |
| 1,3-dimethyl-8-(4-propanoylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione | 64% inhibition at 0.01 mM | Homo sapiens | |
| 1,3-dimethyl-8-[4-(2-thienylcarbonyl)-1-piperazinyl]-3,7-dihydro-1H-purine-2,6-dione | 96% inhibition at 0.01 mM | Homo sapiens | |
| 1-(7-methyl-2-[[(2-methylphenyl)methyl]sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-one | 97% inhibition at 0.01 mM | Homo sapiens | |
| 1-phenyl-4-[4-(pyridin-2-yl)piperazin-1-yl]phthalazine | 86% inhibition at 0.01 mM | Homo sapiens | |
| 1-[2-(methoxymethyl)-7-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one | 8% inhibition at 0.01 mM | Homo sapiens | |
| 1-[4-(1-benzyl-1H-tetrazol-5-yl)-4-[(prop-2-yn-1-yl)amino]piperidin-1-yl]-3-(3-methyl-3H-diazirin-3-yl)propan-1-one | - |
Homo sapiens | |
| 1-[4-nitro-3-(1-pyrrolidinyl)phenyl]-4-(2-thienylcarbonyl)piperazine | 82% inhibition at 0.01 mM | Homo sapiens | |
| 2-(1-butyl-5-methyl-1H-1,2,3-triazol-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole | 18% inhibition at 0.01 mM | Homo sapiens | |
| 2-(2-chlorophenyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | 98% inhibition at 0.01 mM | Homo sapiens | |
| 2-(2-chlorophenyl)-5-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-1,3,4-oxadiazole | 47% inhibition at 0.01 mM | Homo sapiens | |
| 2-(2-methylphenyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | 95% inhibition at 0.01 mM | Homo sapiens | |
| 2-(4-methylphenyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | 92% inhibition at 0.01 mM | Homo sapiens | |
| 2-(4-phenylpiperazin-1-yl)-4-(trifluoromethyl)quinazoline | 92% inhibition at 0.01 mM | Homo sapiens | |
| 2-(furan-2-yl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | 80% inhibition at 0.01 mM | Homo sapiens | |
| 2-[(2E)-2-[(1H-indol-3-yl)methylidene]hydrazinyl]-3,7-dimethylquinoline | 91% inhibition at 0.01 mM | Homo sapiens | |
| 2-[(2E)-2-[(1H-indol-3-yl)methylidene]hydrazinyl]-4-methylquinoline | 96% inhibition at 0.01 mM | Homo sapiens | |
| 2-[(E)-[2-(3,7-dimethylquinolin-2-yl)hydrazinylidene]methyl]cyclohexa-2,5-diene-1-thione | 14% inhibition at 0.01 mM | Homo sapiens | |
| 2-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-5-phenyl-1,3,4-oxadiazole | 93% inhibition at 0.01 mM | Homo sapiens | |
| 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one | 64% inhibition at 0.01 mM | Homo sapiens | |
| 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one | 96% inhibition at 0.01 mM | Homo sapiens | |
| 2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propylpyrimidin-4(3H)-one | 91% inhibition at 0.01 mM | Homo sapiens | |
| 2-[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-6-tert-butylpyrimidin-4(3H)-one | 96% inhibition at 0.01 mM | Homo sapiens | |
| 2-[4-[1-(3-fluorophenyl)ethenyl]piperazin-1-yl]-4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidine | 85% inhibition at 0.01 mM | Homo sapiens | |
| 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydroquinazolin-5(6H)-one | 89% inhibition at 0.01 mM | Homo sapiens | |
| 2-[5-cyclopropyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-5-phenyl-1,3,4-oxadiazole | 93% inhibition at 0.01 mM | Homo sapiens | |
| 2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-5-(2-methylphenyl)-1,3,4-oxadiazole | 95% inhibition at 0.01 mM | Homo sapiens | |
| 2-[[(2-chlorophenyl)methyl]sulfanyl]-6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-ol | 89% inhibition at 0.01 mM | Homo sapiens | |
| 2-[[(2-chlorophenyl)methyl]sulfanyl]-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one | 87% inhibition at 0.01 mM | Homo sapiens | |
| 4-chloro-2-phenyl-5-(piperazin-1-yl)pyridazin-3(2H)-one | 53% inhibition at 0.01 mM | Homo sapiens | |
| 4-chloro-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | 95% inhibition at 0.01 mM | Homo sapiens | |
| 4-chloro-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | 96% inhibition at 0.01 mM | Homo sapiens | |
| 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | 98% inhibition at 0.01 mM | Homo sapiens | |
| 4-chloro-5-[4-(methanesulfonyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | 90% inhibition at 0.01 mM | Homo sapiens | |
| 4-methyl-2-[(2E)-2-[(1-methyl-1H-indol-3-yl)methylidene]hydrazinyl]quinoline | 94% inhibition at 0.01 mM | Homo sapiens | |
| 4-methyl-2-[(2E)-2-[(pyridin-3-yl)methylidene]hydrazinyl]quinoline | 5% inhibition at 0.01 mM | Homo sapiens | |
| 4-methyl-2-[(2E)-2-[(pyridin-4-yl)methylidene]hydrazinyl]quinoline | 21% inhibition at 0.01 mM | Homo sapiens | |
| 5-(4-acetylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3(2H)-one | 84% inhibition at 0.01 mM | Homo sapiens | |
| 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3(2H)-one | 73% inhibition at 0.01 mM | Homo sapiens | |
| 5-ethenyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one | 95% inhibition at 0.01 mM | Homo sapiens | |
| 5-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one | 97% inhibition at 0.01 mM | Homo sapiens | |
| 5-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one | 96% inhibition at 0.01 mM | Homo sapiens | |
| 5-ethyl-3-[[2-(1-piperidinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | 92% inhibition at 0.01 mM | Homo sapiens | |
| 5-ethyl-8-methoxy-3-[[2-(4-morpholinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | 91% inhibition at 0.01 mM | Homo sapiens | |
| 5-ethyl-8-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol | 2% inhibition at 0.01 mM | Homo sapiens | |
| 5-methyl-3-[[2-(1-piperidinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | 93% inhibition at 0.01 mM | Homo sapiens | |
| 5-[(4-hydroxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4(5H)-one | 96% inhibition at 0.01 mM | Homo sapiens | |
| 6-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | - |
Homo sapiens | |
| 6-chloro-5,7-dimethyl-N-[(2-methylphenyl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-2-amine | 94% inhibition at 0.01 mM | Homo sapiens | |
| 6-ethenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4(3H)-one | 91% inhibition at 0.01 mM | Homo sapiens | |
| 6-[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenyl[1,2,4]triazolo[4,3-b]pyridazine | 89% inhibition at 0.01 mM | Homo sapiens | |
| 7-methyl-N-phenyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | 10% inhibition at 0.01 mM | Homo sapiens | |
| 8-methoxy-5-methyl-3-[[2-(1-piperidinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | 70% inhibition at 0.01 mM | Homo sapiens | |
| 8-[4-(2-hydroxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 96% inhibition at 0.01 mM | Homo sapiens | |
| 8-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 91% inhibition at 0.01 mM | Homo sapiens | |
| 8-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 87% inhibition at 0.01 mM | Homo sapiens | |
| ethyl 5-methyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | 96% inhibition at 0.01 mM | Homo sapiens | |
| ethyl 7-phenyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | 69% inhibition at 0.01 mM | Homo sapiens | |
| additional information | high-throughput screening of a commercial compound library (ChemBridge DiverSET) revealing diverse chemotypes as inhibitors of the human dCTP pyrophosphatase 1 (dCTPase). Triazole, triazolopyrimidine, triazinoindole, quinoline hydrazone, and arylpiperazine hits are clustered, confirmed by IC50 determinations, and their preliminary structure-activity-relationships (SAR) and ligand efficiency scores are analyzed, overview | Homo sapiens | |
| N-ethyl-2-nitro-5-[4-(2-thienylcarbonyl)-1-piperazinyl]aniline | 91% inhibition at 0.01 mM | Homo sapiens | |
| N-[(3-bromophenyl)methyl]-6-chloro-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine | 28% inhibition at 0.01 mM | Homo sapiens | |
| N-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyridine-3-sulfonyl)piperazin-1-yl]pyridazine-3-carboxamide | - |
Homo sapiens | |
| triptolide | - |
Homo sapiens | |
| [4-(5a,9a-dihydro[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl](furan-2-yl)methanone | 95% inhibition at 0.01 mM | Homo sapiens | |
| [4-[(5,6-dichloro-2-methyl-4-nitro-1H-benzimidazol-1-yl)methyl]phenyl][2,2'-(methylazanediyl-?N)di(acetato-?O)(2-)]boron | - |
Homo sapiens | |
| [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](2-methylphenyl)methanone | 94% inhibition at 0.01 mM | Homo sapiens | |
| [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](4-ethylphenyl)methanone | 92% inhibition at 0.01 mM | Homo sapiens | |
| [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](4-methoxyphenyl)methanone | 94% inhibition at 0.01 mM | Homo sapiens | |
| [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](furan-2-yl)methanone | 92% inhibition at 0.01 mM | 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 |
|---|---|---|---|---|---|
| 0.00002 | - |
pH and temperature not specified in the publication | Homo sapiens | 6-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | |
| 0.000036 | - |
pH and temperature not specified in the publication | Homo sapiens | N-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyridine-3-sulfonyl)piperazin-1-yl]pyridazine-3-carboxamide | |
| 0.000047 | - |
pH and temperature not specified in the publication | Homo sapiens | [4-[(5,6-dichloro-2-methyl-4-nitro-1H-benzimidazol-1-yl)methyl]phenyl][2,2'-(methylazanediyl-?N)di(acetato-?O)(2-)]boron | |
| 0.00024 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[(2E)-2-[(1H-indol-3-yl)methylidene]hydrazinyl]-4-methylquinoline | |
| 0.00036 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-(2-chlorophenyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | |
| 0.00037 | - |
pH and temperature not specified in the publication | Homo sapiens | 4-methyl-2-[(2E)-2-[(1-methyl-1H-indol-3-yl)methylidene]hydrazinyl]quinoline | |
| 0.00052 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-[(4-hydroxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4(5H)-one | |
| 0.00055 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-ethyl-8-methoxy-3-[[2-(4-morpholinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | |
| 0.00062 | - |
pH and temperature not specified in the publication | Homo sapiens | 6-chloro-5,7-dimethyl-N-[(2-methylphenyl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-2-amine | |
| 0.00066 | - |
pH and temperature not specified in the publication | Homo sapiens | 4-chloro-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | |
| 0.00078 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-5-phenyl-1,3,4-oxadiazole | |
| 0.00081 | - |
pH and temperature not specified in the publication | Homo sapiens | [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](2-methylphenyl)methanone | |
| 0.00084 | - |
pH and temperature not specified in the publication | Homo sapiens | 1-(7-methyl-2-[[(2-methylphenyl)methyl]sulfanyl][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-one | |
| 0.00085 | - |
pH and temperature not specified in the publication | Homo sapiens | ethyl 5-methyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | |
| 0.00086 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-(2-methylphenyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | |
| 0.00091 | - |
pH and temperature not specified in the publication | Homo sapiens | [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](4-ethylphenyl)methanone | |
| 0.00094 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-ethyl-3-[[2-(1-piperidinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | |
| 0.00098 | - |
pH and temperature not specified in the publication | Homo sapiens | [4-(5a,9a-dihydro[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl](furan-2-yl)methanone | |
| 0.00099 | - |
pH and temperature not specified in the publication | Homo sapiens | N-ethyl-2-nitro-5-[4-(2-thienylcarbonyl)-1-piperazinyl]aniline | |
| 0.00099 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[5-cyclopropyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-5-phenyl-1,3,4-oxadiazole | |
| 0.001 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[(2E)-2-[(1H-indol-3-yl)methylidene]hydrazinyl]-3,7-dimethylquinoline | |
| 0.001 | - |
pH and temperature not specified in the publication | Homo sapiens | 6-ethenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4(3H)-one | |
| 0.0011 | - |
pH and temperature not specified in the publication | Homo sapiens | (2-chlorophenyl)[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone | |
| 0.0011 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-6-tert-butylpyrimidin-4(3H)-one | |
| 0.0011 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-ethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one | |
| 0.0012 | - |
pH and temperature not specified in the publication | Homo sapiens | 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | |
| 0.0012 | - |
pH and temperature not specified in the publication | Homo sapiens | [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](furan-2-yl)methanone | |
| 0.0013 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-(4-methylphenyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | |
| 0.0014 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one | |
| 0.0015 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one | |
| 0.0015 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one | |
| 0.0015 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-ethenyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one | |
| 0.0015 | - |
pH and temperature not specified in the publication | Homo sapiens | [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl](4-methoxyphenyl)methanone | |
| 0.00191 | - |
pH and temperature not specified in the publication | Homo sapiens | 5-methyl-3-[[2-(1-piperidinyl)ethyl]thio]-5H-[1,2,4]triazino[5,6-b]indole | |
| 0.0021 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-5-(2-methylphenyl)-1,3,4-oxadiazole | |
| 0.0021 | - |
pH and temperature not specified in the publication | Homo sapiens | 8-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | |
| 0.0022 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propylpyrimidin-4(3H)-one | |
| 0.0025 | - |
pH and temperature not specified in the publication | Homo sapiens | 4-chloro-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | |
| 0.0026 | - |
pH and temperature not specified in the publication | Homo sapiens | 2-(4-phenylpiperazin-1-yl)-4-(trifluoromethyl)quinazoline | |
| 0.0032 | - |
pH and temperature not specified in the publication | Homo sapiens | 4-chloro-5-[4-(methanesulfonyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one | |
| 0.0034 | - |
pH and temperature not specified in the publication | Homo sapiens | 1,3-dimethyl-8-[4-(2-thienylcarbonyl)-1-piperazinyl]-3,7-dihydro-1H-purine-2,6-dione | |
| 0.0086 | - |
pH and temperature not specified in the publication | Homo sapiens | 8-[4-(2-hydroxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | |
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