Compile Data Set for Download or QSAR
Found 1381 Enz. Inhib. hit(s) with Target = 'Smoothened homolog'
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50394562(ERISMODEGIB | LDE225 | N-(6-((2S,6R)-2,6-dimethylm...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(NC(=O)c2cccc(c2C)-c2ccc(OC(F)(F)F)cc2)cn1
Show InChI InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
Affinity DataKi:  6nMAssay Description:Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation countingMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50232973(CHEMBL254129 | CYCLOPAMINE)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Show InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
Affinity DataKi:  12.7nMAssay Description:Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation countingMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249522(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
Affinity DataKi:  16.2nMAssay Description:Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation countingMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530450(CHEMBL4562943)
Show SMILES C[C@@H]1N(Cc2ccc(cc2)N=[N+]=[N-])C(=O)N(C1=O)c1ccc(OCC#C)cc1
Show InChI InChI=1S/C20H17N5O3/c1-3-12-28-18-10-8-17(9-11-18)25-19(26)14(2)24(20(25)27)13-15-4-6-16(7-5-15)22-23-21/h1,4-11,14H,12-13H2,2H3/t14-/m0/s1
Affinity DataKi:  28nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530450(CHEMBL4562943)
Show SMILES C[C@@H]1N(Cc2ccc(cc2)N=[N+]=[N-])C(=O)N(C1=O)c1ccc(OCC#C)cc1
Show InChI InChI=1S/C20H17N5O3/c1-3-12-28-18-10-8-17(9-11-18)25-19(26)14(2)24(20(25)27)13-15-4-6-16(7-5-15)22-23-21/h1,4-11,14H,12-13H2,2H3/t14-/m0/s1
Affinity DataKi:  28nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530459(CHEMBL4570165)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccnc(Nc2ccc3[nH]ncc3c2)n1
Show InChI InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-4-1-11(2-5-14)15-7-8-22-17(25-15)24-13-3-6-16-12(9-13)10-23-26-16/h1-10H,(H,23,26)(H,22,24,25)
Affinity DataKi:  30nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530459(CHEMBL4570165)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccnc(Nc2ccc3[nH]ncc3c2)n1
Show InChI InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-4-1-11(2-5-14)15-7-8-22-17(25-15)24-13-3-6-16-12(9-13)10-23-26-16/h1-10H,(H,23,26)(H,22,24,25)
Affinity DataKi:  30nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530453(CHEMBL4586057)
Show SMILES C[C@@H]1N(Cc2ccccc2)C(=O)N(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN2O2/c1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1
Affinity DataKi:  33nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530453(CHEMBL4586057)
Show SMILES C[C@@H]1N(Cc2ccccc2)C(=O)N(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN2O2/c1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1
Affinity DataKi:  33nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50394561(CHEMBL2160208)
Show SMILES O=C(NC1CCN(Cc2ccc(nc2)N2CCC(CC2)NC(=O)c2cccc(c2)-c2cccnc2)CC1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C40H41N7O2/c48-39(32-7-1-5-30(23-32)34-9-3-17-41-26-34)44-36-13-19-46(20-14-36)28-29-11-12-38(43-25-29)47-21-15-37(16-22-47)45-40(49)33-8-2-6-31(24-33)35-10-4-18-42-27-35/h1-12,17-18,23-27,36-37H,13-16,19-22,28H2,(H,44,48)(H,45,49)
Affinity DataKi:  37.9nMAssay Description:Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation countingMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM24498(3-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-4-yl)thien...)
Show SMILES Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
Affinity DataKi:  42nMAssay Description:Displacement of [3H]-cyclopamine from human wild-type SMO receptor expressed in HEK293T cell membranes by liquid scintillation spectrometryMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530446(CHEMBL4539839)
Show SMILES C[C@@H]1N(Cc2ccc(cc2)N=[N+]=[N-])C(=O)N(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H14ClN5O2/c1-11-16(24)23(15-8-4-13(18)5-9-15)17(25)22(11)10-12-2-6-14(7-3-12)20-21-19/h2-9,11H,10H2,1H3/t11-/m0/s1
Affinity DataKi:  45nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530446(CHEMBL4539839)
Show SMILES C[C@@H]1N(Cc2ccc(cc2)N=[N+]=[N-])C(=O)N(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H14ClN5O2/c1-11-16(24)23(15-8-4-13(18)5-9-15)17(25)22(11)10-12-2-6-14(7-3-12)20-21-19/h2-9,11H,10H2,1H3/t11-/m0/s1
Affinity DataKi:  45nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530448(CHEMBL4441183)
Show SMILES C[C@@H]1N(Cc2ccccc2)C(=O)N(C1=O)c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C17H15N5O2/c1-12-16(23)22(15-9-7-14(8-10-15)19-20-18)17(24)21(12)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1
Affinity DataKi:  55nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50530448(CHEMBL4441183)
Show SMILES C[C@@H]1N(Cc2ccccc2)C(=O)N(C1=O)c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C17H15N5O2/c1-12-16(23)22(15-9-7-14(8-10-15)19-20-18)17(24)21(12)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1
Affinity DataKi:  55nMAssay Description:Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50399540(FORETINIB | US10464902, Foretinib | US10882853, Co...)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
Affinity DataKi:  60nMAssay Description:Displacement of [3H]-cyclopamine from human wild-type SMO receptor expressed in HEK293T cell membranes by liquid scintillation spectrometryMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50320369((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
Affinity DataIC50: 0.00200nMAssay Description:Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50539187(CHEMBL4632769)
Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1
Show InChI InChI=1S/C24H22N4O2/c1-16-13-17(2)22(14-21(16)23-26-11-12-27-23)28-24(29)18-6-8-20(9-7-18)30-15-19-5-3-4-10-25-19/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)
Affinity DataIC50: 0.0800nMAssay Description:Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394407(CHEMBL2160077)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
Affinity DataIC50: 0.100nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394403(CHEMBL2160074)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1
Show InChI InChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1
Affinity DataIC50: 0.100nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394402(CHEMBL2160072)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)24-9-10-25-22(14-24)12-13-32-29(25)34-23-8-11-27(31)26(15-23)30-33-16-28(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
Affinity DataIC50: 0.100nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50539188(CHEMBL4637222)
Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1
Show InChI InChI=1S/C25H24N4O2/c1-17-12-18(2)23(13-22(17)24-14-29(3)16-27-24)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14,16H,15H2,1-3H3,(H,28,30)
Affinity DataIC50: 0.200nMAssay Description:Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394395(CHEMBL2160078)
Show SMILES Cc1ccc(NC(=O)c2ccc(cc2)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c1-19-7-10-22(17-24(19)26-28-18-25(30-26)20-5-3-2-4-6-20)29-27(32)21-8-11-23(12-9-21)31-13-15-33-16-14-31/h2-12,17-18H,13-16H2,1H3,(H,28,30)(H,29,32)
Affinity DataIC50: 0.200nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394398(CHEMBL2160068)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1
Show InChI InChI=1S/C29H27ClN6O/c1-18-16-36(17-19(2)37-18)27-11-9-22-25(34-27)12-13-31-28(22)33-21-8-10-24(30)23(14-21)29-32-15-26(35-29)20-6-4-3-5-7-20/h3-15,18-19H,16-17H2,1-2H3,(H,31,33)(H,32,35)/t18-,19+
Affinity DataIC50: 0.200nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394400(CHEMBL2160070)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)cccc2n1
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)29-14-12-23-26(9-6-10-27(23)34-29)33-22-11-13-25(31)24(15-22)30-32-16-28(35-30)21-7-4-3-5-8-21/h3-16,19-20,33H,17-18H2,1-2H3,(H,32,35)/t19-,20+
Affinity DataIC50: 0.300nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394401(CHEMBL2160071)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)ccnc2c1
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)23-9-10-24-27(12-13-32-28(24)15-23)34-22-8-11-26(31)25(14-22)30-33-16-29(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
Affinity DataIC50: 0.400nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50249522(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
Affinity DataIC50: 0.400nMAssay Description:Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50320340((R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(C)cc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
Affinity DataIC50: 0.400nMAssay Description:Inhibition of human SMO expressed in HEPM cellsMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394397(CHEMBL2160067)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1
Show InChI InChI=1S/C28H25ClN6O/c1-18-17-35(13-14-36-18)26-10-8-21-24(33-26)11-12-30-27(21)32-20-7-9-23(29)22(15-20)28-31-16-25(34-28)19-5-3-2-4-6-19/h2-12,15-16,18H,13-14,17H2,1H3,(H,30,32)(H,31,34)/t18-/m1/s1
Affinity DataIC50: 0.600nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394396(CHEMBL2160079)
Show SMILES COc1cc(OC)cc(c1)C(=O)Nc1ccc(C)c(c1)-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C25H23N3O3/c1-16-9-10-19(27-25(29)18-11-20(30-2)14-21(12-18)31-3)13-22(16)24-26-15-23(28-24)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,26,28)(H,27,29)
Affinity DataIC50: 0.600nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394405(CHEMBL2160076)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCCCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C29H26ClN5/c30-26-12-9-22(18-25(26)29-32-19-27(34-29)20-7-3-1-4-8-20)33-28-24-11-10-23(17-21(24)13-14-31-28)35-15-5-2-6-16-35/h1,3-4,7-14,17-19H,2,5-6,15-16H2,(H,31,33)(H,32,34)
Affinity DataIC50: 0.600nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50320341((R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methy...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C26H23ClN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m1/s1
Affinity DataIC50: 0.700nMAssay Description:Inhibition of human SMO expressed in HEPM cellsMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50323147((R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyri...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccncc12)C(=O)c1ccccc1
Show InChI InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
Affinity DataIC50: 0.700nMAssay Description:Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50323147((R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyri...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccncc12)C(=O)c1ccccc1
Show InChI InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50269112(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3
Affinity DataIC50: 1.30nMAssay Description:Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50293788(CHEMBL538867 | N-((2S,3R,3aS,3'R,4a'R,6S,6a'R,6b'S...)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC2=C(C)C1)NS(C)(=O)=O
Show InChI InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1
Affinity DataIC50: 1.40nMAssay Description:Inhibition of human recombinant SMO expressed in mouse C3H10T1/2 cells assessed as inhibition of association of BODIPY-cyclopamineMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50249522(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394403(CHEMBL2160074)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1
Show InChI InChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1
Affinity DataIC50: 1.60nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prio...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394397(CHEMBL2160067)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1
Show InChI InChI=1S/C28H25ClN6O/c1-18-17-35(13-14-36-18)26-10-8-21-24(33-26)11-12-30-27(21)32-20-7-9-23(29)22(15-20)28-31-16-25(34-28)19-5-3-2-4-6-19/h2-12,15-16,18H,13-14,17H2,1H3,(H,30,32)(H,31,34)/t18-/m1/s1
Affinity DataIC50: 1.60nMAssay Description:Antagonist activity at mouse Smo expressed in CHO cells assessed as inhibition of BODIPY-cyclopamine binding after 4 hrs by fluorescence assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394404(CHEMBL2160073)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCS(=O)(=O)CC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN5O2S/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-37(35,36)15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
Affinity DataIC50: 2nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50320358((R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m1/s1
Affinity DataIC50: 2.20nMAssay Description:Inhibition of human SMO expressed in HEPM cellsMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50320358((R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m1/s1
Affinity DataIC50: 2.20nMAssay Description:Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50320339((R)-(4-(4-(4-cyclopropylphenyl)phthalazin-1-yl)-3-...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C2CC2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C29H28N4O/c1-20-19-32(29(34)24-7-3-2-4-8-24)17-18-33(20)28-26-10-6-5-9-25(26)27(30-31-28)23-15-13-22(14-16-23)21-11-12-21/h2-10,13-16,20-21H,11-12,17-19H2,1H3/t20-/m1/s1
Affinity DataIC50: 2.30nMAssay Description:Inhibition of human SMO expressed in HEPM cellsMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50388706(CHEMBL2059863)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc([nH]1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(22-29-13-21(31-22)24(25,26)27)12-20(15)30-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,31)(H,30,32)
Affinity DataIC50: 2.40nMAssay Description:Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50388722(CHEMBL2059865)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1
Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-25-12-13-26-22)14-21(16)27-23(28)17-7-9-20(10-8-17)29-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,25,26)(H,27,28)
Affinity DataIC50: 2.40nMAssay Description:Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50388707(CHEMBL2059864)
Show SMILES Cc1c[nH]c(n1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-26-14-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)
Affinity DataIC50: 2.60nMAssay Description:Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assayMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394561(CHEMBL2160208)
Show SMILES O=C(NC1CCN(Cc2ccc(nc2)N2CCC(CC2)NC(=O)c2cccc(c2)-c2cccnc2)CC1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C40H41N7O2/c48-39(32-7-1-5-30(23-32)34-9-3-17-41-26-34)44-36-13-19-46(20-14-36)28-29-11-12-38(43-25-29)47-21-15-37(16-22-47)45-40(49)33-8-2-6-31(24-33)35-10-4-18-42-27-35/h1-12,17-18,23-27,36-37H,13-16,19-22,28H2,(H,44,48)(H,45,49)
Affinity DataIC50: 2.60nMAssay Description:Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...More data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50394407(CHEMBL2160077)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
Affinity DataIC50: 2.60nMAssay Description:Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prio...More data for this Ligand-Target Pair
TargetSmoothened homolog(Homo sapiens (Human))
Duke University Medical Center

Curated by ChEMBL
LigandPNGBDBM50320336((R)-(4-(4-(4-(hydroxymethyl)phenyl)phthalazin-1-yl...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c1-19-17-30(27(33)22-7-3-2-4-8-22)15-16-31(19)26-24-10-6-5-9-23(24)25(28-29-26)21-13-11-20(18-32)12-14-21/h2-14,19,32H,15-18H2,1H3/t19-/m1/s1
Affinity DataIC50: 2.70nMAssay Description:Inhibition of human SMO expressed in HEPM cellsMore data for this Ligand-Target Pair
TargetSmoothened homolog(Mus musculus)
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50268313(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
Affinity DataIC50: 2.70nMAssay Description:Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...More data for this Ligand-Target Pair
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