Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 50035930
Target5-hydroxytryptamine receptor 2A/2B/2C(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM50005836(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
Affinity DataIC50: 9.80nMAssay Description:Inhibitory activity against 5-hydroxytryptamine 2 receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
TargetAlpha-1A/Alpha-1B/Alpha-1D adrenergic receptor(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM50005836(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
Affinity DataIC50: 110nMAssay Description:Inhibitory activity against Alpha-1 adrenergic receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM50005836(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
Affinity DataIC50: 390nMAssay Description:Inhibitory activity against dopamine receptor D2 by 3H ligand binding experiments.More data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM48320(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Affinity DataIC50: 630nMAssay Description:Inhibitory activity against dopamine receptor D2 by 3H ligand binding experiments.More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1A/1B/1D/1F(RAT)
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM50005836(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
Affinity DataIC50: 4.47E+3nMAssay Description:Inhibition of dihydrofolate reductase (DHFR) in WIL2 cellsMore data for this Ligand-Target Pair
LigandPNGBDBM48320(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Affinity DataIC50: 7.70E+3nMAssay Description:Inhibitory activity against alpha-2 adrenergic receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1A/1B/1D/1F(RAT)
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM48320(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Affinity DataIC50: 7.80E+3nMAssay Description:Inhibitory activity against 5-hydroxytryptamine 1 receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
LigandPNGBDBM50005836(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibitory activity against alpha-2 adrenergic receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
LigandPNGBDBM94630(4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-m...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
Show InChI InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of thymidylate synthase (TS) in humanMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A/2B/2C(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM48320(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Affinity DataIC50: 1.32E+4nMAssay Description:Inhibitory activity against 5-hydroxytryptamine 2 receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
TargetAlpha-1A/Alpha-1B/Alpha-1D adrenergic receptor(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM48320(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Affinity DataIC50: 3.28E+4nMAssay Description:Inhibitory activity against Alpha-1 adrenergic receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1A/1B/1D/1F(RAT)
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM94630(4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-m...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
Show InChI InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibitory activity against 5-hydroxytryptamine 1 receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
TargetAlpha-1A/Alpha-1B/Alpha-1D adrenergic receptor(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM94630(4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-m...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
Show InChI InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibitory activity against Alpha-1 adrenergic receptor by 3H ligand binding experiments.More data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM94630(4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-m...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
Show InChI InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibitory activity against dopamine receptor D2 by 3H ligand binding experiments.More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A/2B/2C(Rattus norvegicus (rat))
Dainippon Pharmaceutical Company, Ltd.

Curated by ChEMBL
LigandPNGBDBM94630(4-Amino-5-chloro-2-ethoxy-N-[4-(4-fluoro-benzyl)-m...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
Show InChI InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cellsMore data for this Ligand-Target Pair