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PubMed code 31620237

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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n/an/a>3.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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n/an/a>3.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%