Compile Data Set for Download or QSAR
Found 9 Enz. Inhib. hit(s) with all data for entry = 50043727
TargetMuscarinic acetylcholine receptor M5(RAT)
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445222(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
Affinity DataIC50: 790nMAssay Description:Negative allosteric modulation of rat muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced cal...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M5(RAT)
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445224(CHEMBL3105213)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2
Affinity DataIC50: 1.10E+3nMAssay Description:Negative allosteric modulation of rat muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced cal...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M5(RAT)
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445223(CHEMBL3105208)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1
Show InChI InChI=1S/C23H16F2N2O2/c24-19-11-10-15(14-20(19)25)21(28)26-12-13-27-22(29)17-8-4-5-9-18(17)23(26,27)16-6-2-1-3-7-16/h1-11,14H,12-13H2
Affinity DataIC50: 2.10E+3nMAssay Description:Negative allosteric modulation of rat muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced cal...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M5(RAT)
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445225(CHEMBL1459098)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1
Show InChI InChI=1S/C23H17FN2O2/c24-18-12-10-16(11-13-18)21(27)25-14-15-26-22(28)19-8-4-5-9-20(19)23(25,26)17-6-2-1-3-7-17/h1-13H,14-15H2
Affinity DataIC50: 5.67E+3nMAssay Description:Negative allosteric modulation of rat muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced cal...More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445222(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
Affinity DataIC50: 7.40E+3nMAssay Description:Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 min...More data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445222(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 min...More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445222(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
Affinity DataIC50: 2.60E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 15 mins followed by NADPH addition measured after...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(RAT)
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445222(CHEMBL3105228)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Negative allosteric modulation of rat muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced cal...More data for this Ligand-Target Pair
TargetMuscarinic acetylcholine receptor M4(RAT)
Vanderbilt University

Curated by ChEMBL
LigandPNGBDBM50445223(CHEMBL3105208)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCN2C(=O)c3ccccc3C12c1ccccc1
Show InChI InChI=1S/C23H16F2N2O2/c24-19-11-10-15(14-20(19)25)21(28)26-12-13-27-22(29)17-8-4-5-9-18(17)23(26,27)16-6-2-1-3-7-16/h1-11,14H,12-13H2
Affinity DataIC50: 3.00E+4nMAssay Description:Negative allosteric modulation of rat muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced cal...More data for this Ligand-Target Pair