Compile Data Set for Download or QSAR
Found 68 Enz. Inhib. hit(s) with all data for entry = 50000403
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249435(CHEMBL4070692)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-3-5-15(6-4-14)16-7-9-23-10-8-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataIC50: 340nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249405(CHEMBL4102040)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccc(F)nc3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-16(22)24-10-15/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 790nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249435(CHEMBL4070692)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-3-5-15(6-4-14)16-7-9-23-10-8-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataIC50: 1.30E+3nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249435(CHEMBL4070692)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-3-5-15(6-4-14)16-7-9-23-10-8-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249434(CHEMBL4094439)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccnc(F)c3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-10-13-3-5-14(6-4-13)15-7-8-24-16(22)9-15/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 2.50E+3nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249435(CHEMBL4070692)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-3-5-15(6-4-14)16-7-9-23-10-8-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataIC50: 9.70E+3nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 1.10E+4nMAssay Description:Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced calcium mobilizationMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 1.90E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249434(CHEMBL4094439)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccnc(F)c3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-10-13-3-5-14(6-4-13)15-7-8-24-16(22)9-15/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 2.40E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249434(CHEMBL4094439)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccnc(F)c3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-10-13-3-5-14(6-4-13)15-7-8-24-16(22)9-15/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249405(CHEMBL4102040)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccc(F)nc3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-16(22)24-10-15/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249405(CHEMBL4102040)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccc(F)nc3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-16(22)24-10-15/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 2.60E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 3.00E+4nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249434(CHEMBL4094439)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccnc(F)c3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-10-13-3-5-14(6-4-13)15-7-8-24-16(22)9-15/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249405(CHEMBL4102040)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccc(F)nc3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-16(22)24-10-15/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataIC50: 3.30E+4nMAssay Description:Inhibition of human ERGMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249432(CHEMBL4084063)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cncc(F)c3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-8-13-3-5-14(6-4-13)15-7-16(22)10-24-9-15/h3-7,9-10H,8,23H2,1-2H3,(H,25,28)
Affinity DataEC50:  144nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249402(CHEMBL4067974)
Show SMILES COc1ncc(cn1)-c1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1
Show InChI InChI=1S/C21H20N6O2S/c1-11-12(2)26-27-20-16(11)17(22)18(30-20)19(28)23-8-13-4-6-14(7-5-13)15-9-24-21(29-3)25-10-15/h4-7,9-10H,8,22H2,1-3H3,(H,23,28)
Affinity DataEC50:  83nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50:  91nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249404(CHEMBL4066953)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-24-10-16(15)22/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataEC50:  1.72E+3nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(RAT)
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50:  14nMAssay Description:Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced calcium mobilizationMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M1(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at human M1 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at human M2 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M3(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at human M3 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M1(RAT)
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at rat M1 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M2(RAT)
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at rat M2 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249404(CHEMBL4066953)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-24-10-16(15)22/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataEC50:  1.55E+3nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249405(CHEMBL4102040)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccc(F)nc3)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-17(11)18(23)19(29-21)20(28)25-9-13-3-5-14(6-4-13)15-7-8-16(22)24-10-15/h3-8,10H,9,23H2,1-2H3,(H,25,28)
Affinity DataEC50:  64nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >5.00E+4nMAssay Description:Induction of CYP3A4 in cryopreserved human hepatocytes measured after 48 hrsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249443(CHEMBL4068328)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccnnc3)c(N)c2c1C
Show InChI InChI=1S/C20H18N6OS/c1-11-12(2)25-26-20-16(11)17(21)18(28-20)19(27)22-9-13-3-5-14(6-4-13)15-7-8-23-24-10-15/h3-8,10H,9,21H2,1-2H3,(H,22,27)
Affinity DataEC50:  56nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249433(CHEMBL4064060)
Show SMILES Cc1cc(cnc1F)-c1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1
Show InChI InChI=1S/C22H20FN5OS/c1-11-8-16(10-25-20(11)23)15-6-4-14(5-7-15)9-26-21(29)19-18(24)17-12(2)13(3)27-28-22(17)30-19/h4-8,10H,9,24H2,1-3H3,(H,26,29)
Affinity DataEC50:  776nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249433(CHEMBL4064060)
Show SMILES Cc1cc(cnc1F)-c1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1
Show InChI InChI=1S/C22H20FN5OS/c1-11-8-16(10-25-20(11)23)15-6-4-14(5-7-15)9-26-21(29)19-18(24)17-12(2)13(3)27-28-22(17)30-19/h4-8,10H,9,24H2,1-3H3,(H,26,29)
Affinity DataEC50:  994nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M3(RAT)
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at rat M3 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M5(RAT)
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at rat M5 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >5.00E+4nMAssay Description:Induction of CYP1A2 in cryopreserved human hepatocytes measured after 48 hrsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2B6(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >5.00E+4nMAssay Description:Induction of CYP2B6 in cryopreserved human hepatocytes measured after 48 hrsMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249402(CHEMBL4067974)
Show SMILES COc1ncc(cn1)-c1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1
Show InChI InChI=1S/C21H20N6O2S/c1-11-12(2)26-27-20-16(11)17(22)18(30-20)19(28)23-8-13-4-6-14(7-5-13)15-9-24-21(29-3)25-10-15/h4-7,9-10H,8,22H2,1-3H3,(H,23,28)
Affinity DataEC50:  84nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249437(CHEMBL4073827)
Show SMILES Cc1nnc2sc(C(=O)NCc3cccc(Br)c3)c(N)c2c1C
Show InChI InChI=1S/C16H15BrN4OS/c1-8-9(2)20-21-16-12(8)13(18)14(23-16)15(22)19-7-10-4-3-5-11(17)6-10/h3-6H,7,18H2,1-2H3,(H,19,22)
Affinity DataEC50:  185nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M5(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249403(CHEMBL4091821)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C
Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
Affinity DataEC50: >3.00E+4nMAssay Description:Activity at human M5 receptorMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249401(CHEMBL4104862)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccccc3)c(N)c2c1C
Show InChI InChI=1S/C22H20N4OS/c1-13-14(2)25-26-22-18(13)19(23)20(28-22)21(27)24-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,12,23H2,1-2H3,(H,24,27)
Affinity DataEC50:  295nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249436(CHEMBL4092896)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccccc3Br)c(N)c2c1C
Show InChI InChI=1S/C16H15BrN4OS/c1-8-9(2)20-21-16-12(8)13(18)14(23-16)15(22)19-7-10-5-3-4-6-11(10)17/h3-6H,7,18H2,1-2H3,(H,19,22)
Affinity DataEC50: >1.00E+4nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249435(CHEMBL4070692)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-3-5-15(6-4-14)16-7-9-23-10-8-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataEC50:  36nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249440(CHEMBL4069641)
Show SMILES Cc1nnc2sc(C(=O)NCc3cccc(c3)-c3ccccc3)c(N)c2c1C
Show InChI InChI=1S/C22H20N4OS/c1-13-14(2)25-26-22-18(13)19(23)20(28-22)21(27)24-12-15-7-6-10-17(11-15)16-8-4-3-5-9-16/h3-11H,12,23H2,1-2H3,(H,24,27)
Affinity DataEC50:  1.65E+3nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249441(CHEMBL4081305)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccccn3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-6-8-15(9-7-14)16-5-3-4-10-23-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataEC50:  232nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249435(CHEMBL4070692)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3ccncc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-11-14-3-5-15(6-4-14)16-7-9-23-10-8-16/h3-10H,11,22H2,1-2H3,(H,24,27)
Affinity DataEC50:  27nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249442(CHEMBL4097819)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3)c(N)c2c1C
Show InChI InChI=1S/C21H19N5OS/c1-12-13(2)25-26-21-17(12)18(22)19(28-21)20(27)24-10-14-5-7-15(8-6-14)16-4-3-9-23-11-16/h3-9,11H,10,22H2,1-2H3,(H,24,27)
Affinity DataEC50:  103nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249437(CHEMBL4073827)
Show SMILES Cc1nnc2sc(C(=O)NCc3cccc(Br)c3)c(N)c2c1C
Show InChI InChI=1S/C16H15BrN4OS/c1-8-9(2)20-21-16-12(8)13(18)14(23-16)15(22)19-7-10-4-3-5-11(17)6-10/h3-6H,7,18H2,1-2H3,(H,19,22)
Affinity DataEC50:  170nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249469(CHEMBL4089170)
Show SMILES Cc1ncc(cn1)-c1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1
Show InChI InChI=1S/C21H20N6OS/c1-11-12(2)26-27-21-17(11)18(22)19(29-21)20(28)25-8-14-4-6-15(7-5-14)16-9-23-13(3)24-10-16/h4-7,9-10H,8,22H2,1-3H3,(H,25,28)
Affinity DataEC50:  214nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMuscarinic acetylcholine receptor M4(Homo sapiens (Human))
Vanderbilt University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249469(CHEMBL4089170)
Show SMILES Cc1ncc(cn1)-c1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1
Show InChI InChI=1S/C21H20N6OS/c1-11-12(2)26-27-21-17(11)18(22)19(29-21)20(28)25-8-14-4-6-15(7-5-14)16-9-23-13(3)24-10-16/h4-7,9-10H,8,22H2,1-3H3,(H,25,28)
Affinity DataEC50:  230nMAssay Description:Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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