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Compile Data Set for Download or QSAR

Found 460 hits with Last Name = 'yamaoka' and Initial = 'm'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Androgen receptor


(Homo sapiens (Human))		BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase r...

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50238124
PNG
(CHEMBL4060271)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C14H17ClN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase r...

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50238127
PNG
(CHEMBL4092535)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(F)c1C |r|
Show InChI InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat liver pyruvate kinase (PK-L) at 7.2 mM

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50238126
PNG
(CHEMBL4068946)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C13H15ClN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3/t9-,13-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase r...

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50366207
PNG
(CHEMBL1957612)
Show SMILES Cc1nn(c(C)c1Cc1ccc(F)cc1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C19H15ClFN3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)24(23-12)17-8-5-15(11-22)19(20)10-17/h3-8,10H,9H2,1-2H3
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n/an/a 0.470n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem 20: 2338-52 (2012)


Article DOI: 10.1016/j.bmc.2012.02.005
BindingDB Entry DOI: 10.7270/Q2H995PT
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50238124
PNG
(CHEMBL4060271)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C14H17ClN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in Freestyle293F cells measured after 3 ...

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50238126
PNG
(CHEMBL4068946)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C13H15ClN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3/t9-,13-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in Freestyle293F cells measured after 3 ...

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50238125
PNG
(CHEMBL4090028)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50068091
PNG
(CHEMBL3402221)
Show SMILES C[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C16H16N2/c1-12-5-4-10-18(12)16-9-8-13(11-17)14-6-2-3-7-15(14)16/h2-3,6-9,12H,4-5,10H2,1H3/t12-/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068096
PNG
(CHEMBL3402227)
Show SMILES N#C[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C16H13N3/c17-10-12-7-8-16(15-6-2-1-5-14(12)15)19-9-3-4-13(19)11-18/h1-2,5-8,13H,3-4,9H2/t13-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50238127
PNG
(CHEMBL4092535)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(F)c1C |r|
Show InChI InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat liver pyruvate kinase (PK-L) at 10.7 mM

Bioorg Med Chem Lett 27: 1897-1901 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.038
BindingDB Entry DOI: 10.7270/Q2G16335
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50238127
PNG
(CHEMBL4092535)
Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(F)c1C |r|
Show InChI InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50068093
PNG
(CHEMBL3402224)
Show SMILES CC[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C17H18N2/c1-2-14-6-5-11-19(14)17-10-9-13(12-18)15-7-3-4-8-16(15)17/h3-4,7-10,14H,2,5-6,11H2,1H3/t14-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242312
PNG
(CHEMBL4063939)
Show SMILES C[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C12H9ClF2N2O2/c1-6-10(18)12(14,15)11(19)17(6)8-3-2-7(5-16)9(13)4-8/h2-4,6,10,18H,1H3/t6-,10+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242300
PNG
(CHEMBL4074501)
Show SMILES C[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C13H13ClN2O2/c1-7-12(17)8(2)16(13(7)18)10-4-3-9(6-15)11(14)5-10/h3-5,7-8,12,17H,1-2H3/t7-,8-,12-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068101
PNG
(CHEMBL3402232)
Show SMILES C[C@H]1[C@H](CCN1c1ccc(C#N)c2ccccc12)C(C)(C)O |r|
Show InChI InChI=1S/C19H22N2O/c1-13-17(19(2,3)22)10-11-21(13)18-9-8-14(12-20)15-6-4-5-7-16(15)18/h4-9,13,17,22H,10-11H2,1-3H3/t13-,17-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50366208
PNG
(CHEMBL1957613)
Show SMILES Cc1nn(c(C)c1Cc1ccc(F)cc1)-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F4N3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)27(26-12)17-8-5-15(11-25)19(10-17)20(22,23)24/h3-8,10H,9H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem 20: 2338-52 (2012)


Article DOI: 10.1016/j.bmc.2012.02.005
BindingDB Entry DOI: 10.7270/Q2H995PT
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068094
PNG
(CHEMBL3402225)
Show SMILES CC(C)[C@H]1CCCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C18H20N2/c1-13(2)17-8-5-11-20(17)18-10-9-14(12-19)15-6-3-4-7-16(15)18/h3-4,6-7,9-10,13,17H,5,8,11H2,1-2H3/t17-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50360442
PNG
(CHEMBL1934442)
Show SMILES Cc1c(C#N)c(c(C)n1Cc1ccccc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H17N3/c1-15-20(13-23)21(19-10-8-17(12-22)9-11-19)16(2)24(15)14-18-6-4-3-5-7-18/h3-11H,14H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242303
PNG
(CHEMBL4100995)
Show SMILES CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C14H15ClN2O2/c1-3-12-13(18)8(2)14(19)17(12)10-5-4-9(7-16)11(15)6-10/h4-6,8,12-13,18H,3H2,1-2H3/t8-,12-,13-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells

Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50068097
PNG
(CHEMBL3402228)
Show SMILES C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068098
PNG
(CHEMBL3402229)
Show SMILES C[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50415098
PNG
(CHEMBL570898)
Show SMILES N#Cc1ccc(N2CCCC2)c2ccccc12
Show InChI InChI=1S/C15H14N2/c16-11-12-7-8-15(17-9-3-4-10-17)14-6-2-1-5-13(12)14/h1-2,5-8H,3-4,9-10H2
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50415097
PNG
(CHEMBL570897)
Show SMILES [O-][N+](=O)c1ccc(N2CCCC2)c2ccccc12
Show InChI InChI=1S/C14H14N2O2/c17-16(18)14-8-7-13(15-9-3-4-10-15)11-5-1-2-6-12(11)14/h1-2,5-8H,3-4,9-10H2
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242301
PNG
(CHEMBL4101232)
Show SMILES CC[C@H]1[C@H](O)[C@H](C)N(C1=O)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C14H15ClN2O2/c1-3-11-13(18)8(2)17(14(11)19)10-5-4-9(7-16)12(15)6-10/h4-6,8,11,13,18H,3H2,1-2H3/t8-,11-,13+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242309
PNG
(CHEMBL4067691)
Show SMILES CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C13H13ClN2O2/c1-2-11-12(17)6-13(18)16(11)9-4-3-8(7-15)10(14)5-9/h3-5,11-12,17H,2,6H2,1H3/t11-,12+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50360443
PNG
(CHEMBL1934443)
Show SMILES Cc1c(C#N)c(c(C)n1Cc1cccnc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16N4/c1-14-19(11-22)20(18-7-5-16(10-21)6-8-18)15(2)24(14)13-17-4-3-9-23-12-17/h3-9,12H,13H2,1-2H3
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n/an/a 3.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50242308
PNG
(CHEMBL4072533)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C13H13ClN2O2/c1-2-11-12(17)6-13(18)16(11)9-4-3-8(7-15)10(14)5-9/h3-5,11-12,17H,2,6H2,1H3/t11-,12-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50360441
PNG
(CHEMBL1934441)
Show SMILES COC(=O)c1c(C)n(Cc2ccccc2)c(C)c1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F3N2O2/c1-14-20(17-9-10-18(12-27)19(11-17)23(24,25)26)21(22(29)30-3)15(2)28(14)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3
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n/an/a 3.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068100
PNG
(CHEMBL3402231)
Show SMILES C[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C17H18N2O/c1-12-14(11-20)8-9-19(12)17-7-6-13(10-18)15-4-2-3-5-16(15)17/h2-7,12,14,20H,8-9,11H2,1H3/t12-,14+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50360434
PNG
(CHEMBL1934434)
Show SMILES COC(=O)c1c(C)n(Cc2ccccc2)c(C)c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H20N2O4/c1-14-19(17-9-11-18(12-10-17)23(25)26)20(21(24)27-3)15(2)22(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50358192
PNG
(CHEMBL1921975)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@](O)(C(C)C)c1cnc[nH]1 |r|
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)/t19-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1

Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242313
PNG
(CHEMBL4093265)
Show SMILES CC(C)C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C15H17ClN2O2/c1-9(2)5-13-14(19)7-15(20)18(13)11-4-3-10(8-17)12(16)6-11/h3-4,6,9,13-14,19H,5,7H2,1-2H3/t13-,14-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50360429
PNG
(CHEMBL1934430)
Show SMILES CCOC(=O)c1c(C)n(Cc2ccccc2)c(C)c1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H22N2O4/c1-4-28-22(25)21-16(3)23(14-17-8-6-5-7-9-17)15(2)20(21)18-10-12-19(13-11-18)24(26)27/h5-13H,4,14H2,1-3H3
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n/an/a 5.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))		BDBM50338363
PNG
(CHEMBL1682893 | rac-6-[1-Hydroxy-1-(1H-imidazol-4-...)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 6n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes

Bioorg Med Chem 19: 1751-70 (2011)


Article DOI: 10.1016/j.bmc.2011.01.017
BindingDB Entry DOI: 10.7270/Q2X92C9F
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242302
PNG
(CHEMBL4101935)
Show SMILES C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C19H17ClN2O2/c1-12-18(23)16(9-13-5-3-2-4-6-13)19(24)22(12)15-8-7-14(11-21)17(20)10-15/h2-8,10,12,16,18,23H,9H2,1H3/t12-,16-,18+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))		BDBM50338363
PNG
(CHEMBL1682893 | rac-6-[1-Hydroxy-1-(1H-imidazol-4-...)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)C(O)(C(C)C)c1cnc[nH]1
Show InChI InChI=1S/C19H21N3O2/c1-12(2)19(24,17-10-21-11-22-17)16-7-6-13-8-15(18(23)20-3)5-4-14(13)9-16/h4-12,24H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 6.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...

Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50360438
PNG
(CHEMBL1934438)
Show SMILES Cc1cc(c(C)n1Cc1ccccc1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H18N2O2/c1-14-12-19(17-8-10-18(11-9-17)21(22)23)15(2)20(14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
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n/an/a 6.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs

Bioorg Med Chem 20: 422-34 (2011)


Article DOI: 10.1016/j.bmc.2011.10.067
BindingDB Entry DOI: 10.7270/Q2251JM1
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068089
PNG
(CHEMBL3402223)
Show SMILES CC1(C)CCCN1c1ccc(C#N)c2ccccc12
Show InChI InChI=1S/C17H18N2/c1-17(2)10-5-11-19(17)16-9-8-13(12-18)14-6-3-4-7-15(14)16/h3-4,6-9H,5,10-11H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50068102
PNG
(CHEMBL3402233)
Show SMILES COC(=O)[C@H]1CCN([C@H]1C)c1ccc(C#N)c2ccccc12 |r|
Show InChI InChI=1S/C18H18N2O2/c1-12-14(18(21)22-2)9-10-20(12)17-8-7-13(11-19)15-5-3-4-6-16(15)17/h3-8,12,14H,9-10H2,1-2H3/t12-,14-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs

Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242305
PNG
(CHEMBL4071751)
Show SMILES C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C12H11ClN2O2/c1-7-11(16)5-12(17)15(7)9-3-2-8(6-14)10(13)4-9/h2-4,7,11,16H,5H2,1H3/t7-,11-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50428555
PNG
(CHEMBL2337509)
Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(F)cc1)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H16ClFN2O/c1-12-18(23,14-3-5-15(20)6-4-14)8-9-22(12)16-7-2-13(11-21)17(19)10-16/h2-7,10,12,23H,8-9H2,1H3/t12-,18-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells

Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))		BDBM50342169
PNG
(CHEMBL1766170 | rac-1-(4'-Fluoro[1,1'-biphenyl]-3-...)
Show SMILES CC(C)C(O)(c1cnc[nH]1)c1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H19FN2O/c1-13(2)19(23,18-11-21-12-22-18)16-5-3-4-15(10-16)14-6-8-17(20)9-7-14/h3-13,23H,1-2H3,(H,21,22)
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n/an/a 8.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes

Bioorg Med Chem 19: 2428-42 (2011)


Article DOI: 10.1016/j.bmc.2011.02.009
BindingDB Entry DOI: 10.7270/Q2FJ2H3G
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50428553
PNG
(CHEMBL2337511)
Show SMILES CNC(=O)c1ccc(cc1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C20H20ClN3O2/c1-13-20(26,16-6-3-14(4-7-16)19(25)23-2)9-10-24(13)17-8-5-15(12-22)18(21)11-17/h3-8,11,13,26H,9-10H2,1-2H3,(H,23,25)/t13-,20-/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...

Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50242299
PNG
(CHEMBL4087902)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C14H15ClN2O2/c1-3-10-12(18)6-13(19)17(10)11-5-4-9(7-16)14(15)8(11)2/h4-5,10,12,18H,3,6H2,1-2H3/t10-,12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs

Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
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