Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 50049073
TargetATP-citrate synthase(Rattus norvegicus)
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50394674(CHEMBL2165254)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3Cc2c1
Show InChI InChI=1S/C15H11ClO4/c1-6-2-7-4-8-5-10(18)13(16)15(20)12(8)14(19)11(7)9(17)3-6/h2-3,5,17-18,20H,4H2,1H3
Affinity DataIC50: 283nMAssay Description:Inhibition of Wistar rat liver ATP citrate lyase using tripotassium citrate as substrate by malate dehydrogenase-based oxaloacetate reduction assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50209010(3,5-dichloro-2-hydroxy-N-(4-methoxy-biphenyl-3-yl)...)
Show SMILES COc1ccc(cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C19H15Cl2NO4S/c1-26-17-8-7-13(12-5-3-2-4-6-12)9-16(17)22-27(24,25)18-11-14(20)10-15(21)19(18)23/h2-11,22-23H,1H3
Affinity DataIC50: 442nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234009(CHEMBL3261914)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(Br)c(O)c(Br)c3C(=O)c2c1
Show InChI InChI=1S/C15H8Br2O5/c1-4-2-5-7(6(18)3-4)13(20)9-8(12(5)19)10(16)15(22)11(17)14(9)21/h2-3,18,21-22H,1H3
Affinity DataIC50: 2.90E+3nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234013(CHEMBL4084819)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)c(Cl)c3Cc2c1
Show InChI InChI=1S/C15H11ClO4/c1-6-2-7-4-8-13(10(18)5-11(19)14(8)16)15(20)12(7)9(17)3-6/h2-3,5,17-19H,4H2,1H3
Affinity DataIC50: 3.80E+3nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234008(CHEMBL3261915)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(I)c(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H9IO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
Affinity DataIC50: 7.50E+3nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234010(CHEMBL4065663)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)c(Cl)c3C(=O)c2c1
Show InChI InChI=1S/C15H9ClO5/c1-5-2-6-10(7(17)3-5)15(21)11-8(18)4-9(19)13(16)12(11)14(6)20/h2-4,17-19H,1H3
Affinity DataIC50: 9.60E+3nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234016(CHEMBL4093300)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3C(=O)c2c1
Show InChI InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
Affinity DataIC50: 1.26E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234012(CHEMBL4062121)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(-c4cnn(C)c4)c(O)cc3C(=O)c2c1
Show InChI InChI=1S/C19H14N2O5/c1-8-3-10-15(12(22)4-8)19(26)16-11(17(10)24)5-13(23)14(18(16)25)9-6-20-21(2)7-9/h3-7,22-23,25H,1-2H3
Affinity DataIC50: 1.33E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234006(CHEMBL4104369)
Show SMILES COc1ccc(cc1)-c1c(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c1O
Show InChI InChI=1S/C22H16O6/c1-10-7-13-18(15(23)8-10)22(27)19-14(20(13)25)9-16(24)17(21(19)26)11-3-5-12(28-2)6-4-11/h3-9,23-24,26H,1-2H3
Affinity DataIC50: 1.88E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234011(CHEMBL4091629)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(c(O)cc3C(=O)c2c1)-c1cccnc1
Show InChI InChI=1S/C20H13NO5/c1-9-5-11-16(13(22)6-9)20(26)17-12(18(11)24)7-14(23)15(19(17)25)10-3-2-4-21-8-10/h2-8,22-23,25H,1H3
Affinity DataIC50: 2.11E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234007(CHEMBL4103478)
Show SMILES COc1cccc(c1)-c1c(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c1O
Show InChI InChI=1S/C22H16O6/c1-10-6-13-18(15(23)7-10)22(27)19-14(20(13)25)9-16(24)17(21(19)26)11-4-3-5-12(8-11)28-2/h3-9,23-24,26H,1-2H3
Affinity DataIC50: 2.12E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234017(CHEMBL4083854)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(c(O)c(-c4cccnc4)c3C(=O)c2c1)-c1cccnc1
Show InChI InChI=1S/C25H16N2O5/c1-12-8-15-19(16(28)9-12)25(32)21-20(22(15)29)17(13-4-2-6-26-10-13)23(30)18(24(21)31)14-5-3-7-27-11-14/h2-11,28,30-31H,1H3
Affinity DataIC50: 2.35E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234018(CHEMBL4099000)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c4CN(COc4cc3C(=O)c2c1)c1ccccc1
Show InChI InChI=1S/C23H17NO5/c1-12-7-14-19(17(25)8-12)23(28)20-15(21(14)26)9-18-16(22(20)27)10-24(11-29-18)13-5-3-2-4-6-13/h2-9,25,27H,10-11H2,1H3
Affinity DataIC50: 2.58E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234014(CHEMBL4072039)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c4CN(COc4cc3C(=O)c2c1)c1ccc2ocnc2c1
Show InChI InChI=1S/C24H16N2O6/c1-11-4-13-20(17(27)5-11)24(30)21-14(22(13)28)7-19-15(23(21)29)8-26(10-32-19)12-2-3-18-16(6-12)25-9-31-18/h2-7,9,27,29H,8,10H2,1H3
Affinity DataIC50: 2.97E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair
TargetATP-citrate synthase(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50234015(CHEMBL4095719)
Show SMILES Cc1cccc(c1)-c1c(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c1O
Show InChI InChI=1S/C22H16O5/c1-10-4-3-5-12(6-10)17-16(24)9-14-19(21(17)26)22(27)18-13(20(14)25)7-11(2)8-15(18)23/h3-9,23-24,26H,1-2H3
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assayMore data for this Ligand-Target Pair