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Compile Data Set for Download or QSAR

Found 104 hits with Last Name = 'okamoto' and Initial = 'r'   
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
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50245999
PNG
(CHEMBL4084502)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(Cl)cc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H12ClFN2O2/c1-10-16(12-2-4-14(19)5-3-12)23-17(22)21(10)15-7-11(9-20)6-13(18)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50245999
PNG
(CHEMBL4084502)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(Cl)cc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H12ClFN2O2/c1-10-16(12-2-4-14(19)5-3-12)23-17(22)21(10)15-7-11(9-20)6-13(18)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50245998
PNG
(CHEMBL4064555)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50245998
PNG
(CHEMBL4064555)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246049
PNG
(CHEMBL4102458)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(F)cc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H12F2N2O2/c1-10-16(12-2-4-13(18)5-3-12)23-17(22)21(10)15-7-11(9-20)6-14(19)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246049
PNG
(CHEMBL4102458)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(F)cc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H12F2N2O2/c1-10-16(12-2-4-13(18)5-3-12)23-17(22)21(10)15-7-11(9-20)6-14(19)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246023
PNG
(CHEMBL4060775)
Show SMILES COc1cccc(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H14FNO3/c1-20-14-4-2-3-13(9-14)18-10-15(21-16(18)19)11-5-7-12(17)8-6-11/h2-9,15H,10H2,1H3
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50282224
PNG
(CHEMBL4172856)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3
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n/an/a 6.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase obtained from human


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246023
PNG
(CHEMBL4060775)
Show SMILES COc1cccc(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H14FNO3/c1-20-14-4-2-3-13(9-14)18-10-15(21-16(18)19)11-5-7-12(17)8-6-11/h2-9,15H,10H2,1H3
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n/an/a 8.5n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246076
PNG
(CHEMBL4063561)
Show SMILES Oc1cc(CN2CC(OC2=O)c2ccccc2)c(Cl)cc1Cl
Show InChI InChI=1S/C16H13Cl2NO3/c17-12-7-13(18)14(20)6-11(12)8-19-9-15(22-16(19)21)10-4-2-1-3-5-10/h1-7,15,20H,8-9H2
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246045
PNG
(CHEMBL4090490)
Show SMILES COc1ccc(OC)c(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FNO4/c1-21-13-7-8-15(22-2)14(9-13)19-10-16(23-17(19)20)11-3-5-12(18)6-4-11/h3-9,16H,10H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50282208
PNG
(CHEMBL4177314)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCc2ccnc(c2)-c2ccccc2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C33H25F6N3O3/c1-41(18-21-14-23(32(34,35)36)17-24(15-21)33(37,38)39)30(43)28-29(25-10-6-7-11-27(25)42(2)31(28)44)45-19-20-12-13-40-26(16-20)22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase obtained from porcine


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246045
PNG
(CHEMBL4090490)
Show SMILES COc1ccc(OC)c(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FNO4/c1-21-13-7-8-15(22-2)14(9-13)19-10-16(23-17(19)20)11-3-5-12(18)6-4-11/h3-9,16H,10H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246007
PNG
(CHEMBL4104260)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(Cl)c1
Show InChI InChI=1S/C15H11ClFNO2/c16-11-2-1-3-13(8-11)18-9-14(20-15(18)19)10-4-6-12(17)7-5-10/h1-8,14H,9H2
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50245997
PNG
(CHEMBL4072166)
Show SMILES Cn1c2ccccc2n(Cc2cc(O)c(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C15H12Cl2N2O2/c1-18-12-4-2-3-5-13(12)19(15(18)21)8-9-6-14(20)11(17)7-10(9)16/h2-7,20H,8H2,1H3
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n/an/a 39n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246047
PNG
(CHEMBL4097127)
Show SMILES CCn1cc(C(=O)N(C)C(C)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C20H21FN2O/c1-4-23-13-18(17-7-5-6-8-19(17)23)20(24)22(3)14(2)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3
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n/an/a 47n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246065
PNG
(CHEMBL4066595)
Show SMILES Fc1ccc(cc1)[C@H]1CN(C(=O)O1)c1cccc(c1)C#N
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2/t15-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246022
PNG
(CHEMBL4080025)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(F)c1
Show InChI InChI=1S/C15H11F2NO2/c16-11-6-4-10(5-7-11)14-9-18(15(19)20-14)13-3-1-2-12(17)8-13/h1-8,14H,9H2
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246007
PNG
(CHEMBL4104260)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(Cl)c1
Show InChI InChI=1S/C15H11ClFNO2/c16-11-2-1-3-13(8-11)18-9-14(20-15(18)19)10-4-6-12(17)7-5-10/h1-8,14H,9H2
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246065
PNG
(CHEMBL4066595)
Show SMILES Fc1ccc(cc1)[C@H]1CN(C(=O)O1)c1cccc(c1)C#N
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2/t15-/m1/s1
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246006
PNG
(CHEMBL4087912)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(c1)C#N
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2
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n/an/a 78n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246046
PNG
(CHEMBL4069465)
Show SMILES Fc1ccc(cc1)C1CN(Cc2ccc(Cl)cc2Cl)C(=O)O1
Show InChI InChI=1S/C16H12Cl2FNO2/c17-12-4-1-11(14(18)7-12)8-20-9-15(22-16(20)21)10-2-5-13(19)6-3-10/h1-7,15H,8-9H2
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n/an/a 79n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246066
PNG
(CHEMBL4085437)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1ccccc1
Show InChI InChI=1S/C15H12FNO2/c16-12-8-6-11(7-9-12)14-10-17(15(18)19-14)13-4-2-1-3-5-13/h1-9,14H,10H2
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n/an/a 150n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246046
PNG
(CHEMBL4069465)
Show SMILES Fc1ccc(cc1)C1CN(Cc2ccc(Cl)cc2Cl)C(=O)O1
Show InChI InChI=1S/C16H12Cl2FNO2/c17-12-4-1-11(14(18)7-12)8-20-9-15(22-16(20)21)10-2-5-13(19)6-3-10/h1-7,15H,8-9H2
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246006
PNG
(CHEMBL4087912)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(c1)C#N
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2
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n/an/a 170n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246022
PNG
(CHEMBL4080025)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(F)c1
Show InChI InChI=1S/C15H11F2NO2/c16-11-6-4-10(5-7-11)14-9-18(15(19)20-14)13-3-1-2-12(17)8-13/h1-8,14H,9H2
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246066
PNG
(CHEMBL4085437)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1ccccc1
Show InChI InChI=1S/C15H12FNO2/c16-12-8-6-11(7-9-12)14-10-17(15(18)19-14)13-4-2-1-3-5-13/h1-9,14H,10H2
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n/an/a 190n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277171
PNG
(ASCLEPIN | Asclepin | CHEBI:2867)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277174
PNG
(CHEMBL4164399)
Show SMILES C[C@@H]1C[C@@]2(NC(=O)CS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C31H41NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1
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Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246048
PNG
(CHEMBL4079106)
Show SMILES COc1ccc(CN(C)C(=O)c2ccc3OCOc3c2)c(OC)c1
Show InChI InChI=1S/C18H19NO5/c1-19(10-13-4-6-14(21-2)9-16(13)22-3)18(20)12-5-7-15-17(8-12)24-11-23-15/h4-9H,10-11H2,1-3H3
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50245996
PNG
(CHEMBL4091399)
Show SMILES COc1ccc(OC)c(c1)N1CCN(C(C)C1=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN2O4/c1-13-19(24)23(17-12-16(26-2)8-9-18(17)27-3)11-10-22(13)20(25)14-4-6-15(21)7-5-14/h4-9,12-13H,10-11H2,1-3H3
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n/an/a 360n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277175
PNG
(USCHARIN | Uscharin)
Show SMILES C[C@@H]1C[C@]2(SCC=N2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1
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Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246063
PNG
(CHEMBL4073142)
Show SMILES C[C@@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50282210
PNG
(CHEMBL4162182)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3
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n/an/a 410n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human SMS2 expressed in HEK293T cells using C2-ceramide as substrate preincubated for 60 mins followed by substrate addition measured a...


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246064
PNG
(CHEMBL4062788)
Show SMILES CC1(C)C(OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-18(2)16(13-6-8-14(19)9-7-13)23-17(22)21(18)15-5-3-4-12(10-15)11-20/h3-10,16H,1-2H3
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n/an/a 450n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50282210
PNG
(CHEMBL4162182)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3
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n/an/a 470n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of thymidylate synthase obtained from human


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277169
PNG
(CHEMBL4166735)
Show SMILES C[C@@H]1C[C@]2(SCC=N2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@H](O)C[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C31H41NO9S/c1-16-11-30(32-7-8-42-30)31(37)26(39-16)40-22-10-18-3-4-20-19(28(18,15-33)13-23(22)41-31)5-6-27(2)25(17-9-24(35)38-14-17)21(34)12-29(20,27)36/h7,9,15-16,18-23,25-26,34,36-37H,3-6,8,10-14H2,1-2H3/t16-,18+,19+,20-,21-,22-,23-,25+,26+,27-,28-,29+,30+,31-/m1/s1
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Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277173
PNG
(CALOTROPIN | CHEBI:3329 | Calotropin)
Show SMILES C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50282210
PNG
(CHEMBL4162182)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3
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n/an/a 950n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human SMS2


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))
BDBM50282224
PNG
(CHEMBL4172856)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
BDBM50246076
PNG
(CHEMBL4063561)
Show SMILES Oc1cc(CN2CC(OC2=O)c2ccccc2)c(Cl)cc1Cl
Show InChI InChI=1S/C16H13Cl2NO3/c17-12-7-13(18)14(20)6-11(12)8-19-9-15(22-16(19)21)10-4-2-1-3-5-10/h1-7,15,20H,8-9H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277170
PNG
(CHEMBL360322)
Show SMILES C[C@@H]1C[C@@]2(NCCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Notch 1 intracellular domain (Notch 1)


(Homo sapiens (Human))
BDBM50277172
PNG
(CHEBI:9913 | USCHARIDIN | Uscharidin)
Show SMILES C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycy...


J Nat Prod 80: 2453-2461 (2017)

More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50282210
PNG
(CHEMBL4162182)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of glycinamide ribonucleotide transformylase obtained from porcine (GAR Tfase)


Eur J Med Chem 136: 283-293 (2017)

More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246057
PNG
(CHEMBL4069792)
Show SMILES C[C@@H]1[C@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m1/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
BDBM50246077
PNG
(CHEMBL4084463)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(C(=O)O1)c1cccc(c1)C#N
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2/t15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...


J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
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