Literature summary for 2.7.4.9 extracted from

Van Daele, I.; Munier-Lehmann, H.; Froeyen, M.; Balzarini, J.; Van Calenbergh, S.
Rational design of 5-thiourea-substituted alpha-thymidine analogues as thymidine monophosphate kinase inhibitors capable of inhibiting mycobacterial growth (2007), J. Med. Chem., 50, 5281-5292.

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Inhibitors

Inhibitors	Comment	Organism	Structure
1-(3,4-dichlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
1-(3,4-dichlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
1-(3-chloro-4-trifluoromethylphenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
1-(3-chloro-4-trifluoromethylphenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
1-(4-benzyloxyphenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
1-(4-chlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
N-(3,4-dichlorophenyl)-N'-(5'-deoxy-alpha-D-thymidin-5'-yl)-urea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
N-(3,4-dichlorophenyl)-N'-(5'-deoxy-alpha-D-thymidin-5'-yl)-urea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3,4-dichlorophenylethyl)thiourea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3,4-dichlorophenylethyl)thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3-trifluoromethyl-4-chlorobenzyl)thiourea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3-trifluoromethyl-4-chlorobenzyl)thiourea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis
N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(4-chloro-3-(trifluoromethyl)phenylethyl)urea	comparison with inhibition of Mycobacterium tuberculosis enzyme	Homo sapiens
N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(4-chloro-3-(trifluoromethyl)phenylethyl)urea	comparison with inhibition of human enzyme	Mycobacterium tuberculosis

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	-	-	-
Mycobacterium tuberculosis	P9WKE1	-	-

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0006	-	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.001	-	1-(3,4-dichlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.0011	-	N-(3,4-dichlorophenyl)-N'-(5'-deoxy-alpha-D-thymidin-5'-yl)-urea	pH 7.4	Mycobacterium tuberculosis
0.0019	-	N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(4-chloro-3-(trifluoromethyl)phenylethyl)urea	pH 7.4	Mycobacterium tuberculosis
0.0022	-	N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3,4-dichlorophenylethyl)thiourea	pH 7.4	Mycobacterium tuberculosis
0.0026	-	N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3-trifluoromethyl-4-chlorobenzyl)thiourea	pH 7.4	Mycobacterium tuberculosis
0.0032	-	1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.005	-	1-(3-chloro-4-trifluoromethylphenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.0072	-	1-(3,4-dichlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.0116	-	N-(3,4-dichlorophenyl)-N'-(5'-deoxy-alpha-D-thymidin-5'-yl)-urea	pH 7.4	Homo sapiens
0.012	-	1-(4-benzyloxyphenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.021	-	1-(4-chlorophenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	pH 7.4	Mycobacterium tuberculosis
0.05	-	N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3-trifluoromethyl-4-chlorobenzyl)thiourea	pH 7.4	Homo sapiens
0.079	-	N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(3,4-dichlorophenylethyl)thiourea	pH 7.4	Homo sapiens
0.166	-	N-(5'-deoxy-alpha-D-thymidin-5'-yl)-N'-(4-chloro-3-(trifluoromethyl)phenylethyl)urea	pH 7.4	Homo sapiens
0.274	-	1-(3,4-dichlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	pH 7.4	Homo sapiens
0.362	-	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	pH 7.4	Homo sapiens
1	-	1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl]thiourea	pH 7.4	Homo sapiens
1	-	1-(3-chloro-4-trifluoromethylphenyl)-3-[[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl]methyl]thiourea	pH 7.4	Homo sapiens

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Release 2023.1 (January 2023)