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Compile Data Set for Download or QSAR

Found 155 hits with Last Name = 'yukawa' and Initial = 't'   
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182758
PNG
(CHEMBL3819243)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1ncccc1=O |r|
Show InChI InChI=1/C16H17ClFN3O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-6-7-23-16)10-21-15(22)2-1-5-20-21;/h1-5,8,12,16,19H,6-7,9-10H2;1H/t12-,16-;/s2
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n/an/a 0.0650n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182757
PNG
(CHEMBL3819201)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1ccccc1=O |r|
Show InChI InChI=1/C17H18ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h1-5,7,9,13,17,20H,6,8,10-11H2;1H/t13-,17-;/s2
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n/an/a 0.0790n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182755
PNG
(CHEMBL3818117)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCNC1=O |r|
Show InChI InChI=1/C16H21ClFN3O2.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-5-7-23-15)10-21-6-1-4-20-16(21)22;/h2-3,8,12,15,19H,1,4-7,9-10H2,(H,20,22);1H/t12-,15-;/s2
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n/an/a 0.0800n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240305
PNG
(CHEMBL4082370)
PDB
MMDB

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n/an/a 0.0860n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182754
PNG
(CHEMBL3817915)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCCC1=O |r|
Show InChI InChI=1/C17H22ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h4-5,9,13,17,20H,1-3,6-8,10-11H2;1H/t13-,17-;/s2
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182753
PNG
(CHEMBL3818953)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCC1=O |r|
Show InChI InChI=1/C16H20ClFN2O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-5-7-22-16)10-20-6-1-2-15(20)21;/h3-4,8,12,16,19H,1-2,5-7,9-10H2;1H/t12-,16-;/s2
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n/an/a 0.130n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240307
PNG
(CHEMBL4065996)
PDB
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n/an/a 0.180n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182763
PNG
(CHEMBL3818901)
Show SMILES Cl.COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O |r|
Show InChI InChI=1/C19H20ClFN2O4.ClH/c1-26-19(25)14-3-2-7-23(18(14)24)11-13-10-22-6-8-27-17(13)12-4-5-15(20)16(21)9-12;/h2-5,7,9,13,17,22H,6,8,10-11H2,1H3;1H/t13-,17-;/s2
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n/an/a 0.210n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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n/an/a 0.25n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098412
PNG
(CHEMBL3593400)
Show SMILES OC(=O)\C=C\C(O)=O.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C14H18Cl2N2O2.C4H4O4/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;5-3(6)1-2-4(7)8/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/s2
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n/an/a 0.330n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166601
PNG
(CHEMBL3798679)
Show SMILES CC1(C)NC(=O)c2ccc(cc2N1Cc1ccccc1)-n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
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n/an/a 0.460n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182762
PNG
(CHEMBL3818471)
Show SMILES Cl.Cc1nnc([nH]1)-c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O |r|
Show InChI InChI=1/C20H21ClFN5O2.ClH/c1-12-24-19(26-25-12)15-3-2-7-27(20(15)28)11-14-10-23-6-8-29-18(14)13-4-5-16(21)17(22)9-13;/h2-5,7,9,14,18,23H,6,8,10-11H2,1H3,(H,24,25,26);1H/t14-,18-;/s2
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n/an/a 0.640n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098413
PNG
(CHEMBL3593399)
Show SMILES Cl.CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C14H18Cl2N2O2.ClH/c1-18(2)14(19)10-8-17-5-6-20-13(10)9-3-4-11(15)12(16)7-9;/h3-4,7,10,13,17H,5-6,8H2,1-2H3;1H/t10-,13+;/s2
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n/an/a 0.770n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240298
PNG
(CHEMBL4092652)
PDB
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n/an/a 0.870n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182761
PNG
(CHEMBL3818345)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cccc(-c2noc(=O)[nH]2)c1=O |r|
Show InChI InChI=1/C19H18ClFN4O4.ClH/c20-14-4-3-11(8-15(14)21)16-12(9-22-5-7-28-16)10-25-6-1-2-13(18(25)26)17-23-19(27)29-24-17;/h1-4,6,8,12,16,22H,5,7,9-10H2,(H,23,24,27);1H/t12-,16-;/s2
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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 human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182759
PNG
(CHEMBL3819441)
Show SMILES Cl.OC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O |r|
Show InChI InChI=1/C18H18ClFN2O4.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-26-16)10-22-6-1-2-13(17(22)23)18(24)25;/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,24,25);1H/t12-,16-;/s2
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182760
PNG
(CHEMBL3818946)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cccc(-c2nnn[nH]2)c1=O |r|
Show InChI InChI=1/C18H18ClFN6O2.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-28-16)10-26-6-1-2-13(18(26)27)17-22-24-25-23-17;/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,22,23,24,25);1H/t12-,16-;/s2
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182764
PNG
(CHEMBL3819009)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1ccc(cc1=O)-c1noc(=O)[nH]1 |r|
Show InChI InChI=1/C19H18ClFN4O4.ClH/c20-14-2-1-11(7-15(14)21)17-13(9-22-4-6-28-17)10-25-5-3-12(8-16(25)26)18-23-19(27)29-24-18;/h1-3,5,7-8,13,17,22H,4,6,9-10H2,(H,23,24,27);1H/t13-,17-;/s2
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098373
PNG
(CHEMBL3593395)
Show SMILES Cl.OC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H/t9-,12-;/s2
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n/an/a 2n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098387
PNG
(CHEMBL3593274)
Show SMILES Cl.OCC1(CCCNCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C13H17Cl2NO.ClH/c14-11-3-2-10(8-12(11)15)13(9-17)4-1-6-16-7-5-13;/h2-3,8,16-17H,1,4-7,9H2;1H
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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 human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
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n/an/a 2.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098408
PNG
(CHEMBL3593404)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1/C15H21ClN2O2.ClH/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15;/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19);1H/t13-,15-;/s2
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n/an/a 3.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098407
PNG
(CHEMBL3593405)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1 |r|
Show InChI InChI=1/C15H21ClN2O2.ClH/c1-10-3-4-12(7-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15;/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19);1H/t13-,15-;/s2
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n/an/a 3.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166602
PNG
(CHEMBL3800310)
Show SMILES CC1(C)NC(=O)c2ccc(cc2N1CC1CCCC1)-n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C22H25N5O2/c1-22(2)25-20(28)16-10-9-15(12-18(16)26(22)13-14-6-3-4-7-14)27-17-8-5-11-23-19(17)24-21(27)29/h5,8-12,14H,3-4,6-7,13H2,1-2H3,(H,25,28)(H,23,24,29)
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n/an/a 4.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098376
PNG
(CHEMBL3593392)
Show SMILES Cl.OC[C@]1(CCNCCO1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12;/h1-2,7,15-16H,3-6,8H2;1H/t12-;/s2
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n/an/a 5.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098372
PNG
(CHEMBL3593396)
Show SMILES Cl.OC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H/t9-,12-;/s2
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n/an/a 5.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098411
PNG
(CHEMBL3593401)
Show SMILES Cl.CC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C15H20Cl2N2O2.ClH/c1-10(20)19-5-4-12-9-18-6-7-21-15(12)11-2-3-13(16)14(17)8-11;/h2-3,8,12,15,18H,4-7,9H2,1H3,(H,19,20);1H/t12-,15+;/s2
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098374
PNG
(CHEMBL3593394)
Show SMILES Cl.OC[C@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H/t9-,12+;/s2
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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 human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240297
PNG
(CHEMBL4100381)
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n/an/a 6.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240303
PNG
(CHEMBL4093591)
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n/an/a 6.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098375
PNG
(CHEMBL3593393)
Show SMILES Cl.OC[C@@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H/t9-,12+;/s2
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n/an/a 8.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Dual specificty protein kinase CLK1


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CLK (unknown origin)


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA expressed in baculovirus preincubated for 5 mins measured after 10 mins in presence of ATP by AlphaScr...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged GSK-3beta (unknown origin) expressed in baculovirus preincubated for 5 mins using GSK3 substrate peptide measured...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCalpha (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCbeta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measur...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCdelta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50098375
PNG
(CHEMBL3593393)
Show SMILES Cl.OC[C@@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-8(5-11(10)14)12-9(7-16)6-15-3-4-17-12;/h1-2,5,9,12,15-16H,3-4,6-7H2;1H/t9-,12+;/s2
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166588
PNG
(CHEMBL3798011)
Show SMILES C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
Show InChI InChI=1/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/s2
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50163919
PNG
(CHEMBL3798266)
Show SMILES CC1(C)NC(=O)c2ccc(cc2N1c1ccccc1)-n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C22H19N5O2/c1-22(2)25-20(28)16-11-10-15(13-18(16)27(22)14-7-4-3-5-8-14)26-17-9-6-12-23-19(17)24-21(26)29/h3-13H,1-2H3,(H,25,28)(H,23,24,29)
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098370
PNG
(CHEMBL3593398)
Show SMILES Cl.CNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C13H16Cl2N2O2.ClH/c1-16-13(18)9-7-17-4-5-19-12(9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,17H,4-5,7H2,1H3,(H,16,18);1H/t9-,12+;/s2
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50182755
PNG
(CHEMBL3818117)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCNC1=O |r|
Show InChI InChI=1/C16H21ClFN3O2.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-5-7-23-15)10-21-6-1-4-20-16(21)22;/h2-3,8,12,15,19H,1,4-7,9-10H2,(H,20,22);1H/t12-,15-;/s2
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcoun...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098409
PNG
(CHEMBL3593403)
Show SMILES OC(=O)\C=C\C(O)=O.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1/C14H18ClFN2O2.C4H4O4/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-13(16)12(15)6-10;5-3(6)1-2-4(7)8/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/s2
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240304
PNG
(CHEMBL4099368)
PDB
MMDB

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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166601
PNG
(CHEMBL3798679)
Show SMILES CC1(C)NC(=O)c2ccc(cc2N1Cc1ccccc1)-n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
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n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50098384
PNG
(CHEMBL3593275)
Show SMILES Cl.OCC1(CCNCCO1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C12H15Cl2NO2.ClH/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12;/h1-2,7,15-16H,3-6,8H2;1H
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n/an/a 17n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50240301
PNG
(CHEMBL4074629)
PDB
MMDB

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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2497-2501 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.099
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50182791
PNG
(CHEMBL3818596)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cc(ccc1=O)-c1noc(=O)[nH]1 |r|
Show InChI InChI=1/C19H18ClFN4O4.ClH/c20-14-3-1-11(7-15(14)21)17-13(8-22-5-6-28-17)10-25-9-12(2-4-16(25)26)18-23-19(27)29-24-18;/h1-4,7,9,13,17,22H,5-6,8,10H2,(H,23,24,27);1H/t13-,17-;/s2
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n/an/a 25n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50182754
PNG
(CHEMBL3817915)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCCC1=O |r|
Show InChI InChI=1/C17H22ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h4-5,9,13,17,20H,1-3,6-8,10-11H2;1H/t13-,17-;/s2
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n/an/a 27n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcoun...


Bioorg Med Chem 24: 3716-26 (2016)


BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
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