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Compile Data Set for Download or QSAR

Found 2848 hits Enz. Inhib. hit(s) with Target = 'Aromatase (CYP19)'   
Target
(Institution)
LigandTarget
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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50028166
PNG
(CHEMBL934 | METYRAPONE | US9138393, Metyrapone | U...)
Show SMILES CC(C)(C(=O)c1cccnc1)c1cccnc1
Show InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
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PubMed
n/an/a 0n/an/an/an/an/an/a



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione substrate pre-incubated for 5 mins by scintillation counting method


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337121
PNG
(2-chloro-4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triaz...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1Cl
Show InChI InChI=1S/C22H17ClN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.0150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337123
PNG
(4-(((6-cyano-4'-methoxybiphenyl-3-yl)(4H-1,2,4-tri...)
Show SMILES COc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccc(OS(N)(=O)=O)cc1)n1cnnc1
Show InChI InChI=1S/C23H20N6O4S/c1-32-21-10-5-18(6-11-21)23-12-20(7-4-19(23)13-24)29(28-15-26-27-16-28)14-17-2-8-22(9-3-17)33-34(25,30)31/h2-12,15-16H,14H2,1H3,(H2,25,30,31)
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n/an/a 0.0150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337122
PNG
(2-bromo-4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triazo...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1Br
Show InChI InChI=1S/C22H17BrN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.0180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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n/an/a 0.0300n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of estrogen production in hamster ovarian tissue


J Med Chem 34: 725-36 (1991)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337118
PNG
(5'-((4-bromobenzyl)(4H-1,2,4-triazol-4-yl)amino)-2...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccc(Br)cc1)n1cnnc1
Show InChI InChI=1S/C22H17BrN6O3S/c23-19-6-1-16(2-7-19)13-29(28-14-26-27-15-28)20-8-3-18(12-24)22(11-20)17-4-9-21(10-5-17)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.0500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337117
PNG
(5'-(benzyl(4H-1,2,4-triazol-4-yl)amino)-2'-cyanobi...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(ccc1C#N)N(Cc1ccccc1)n1cnnc1
Show InChI InChI=1S/C22H18N6O3S/c23-13-19-6-9-20(12-22(19)18-7-10-21(11-8-18)31-32(24,29)30)28(27-15-25-26-16-27)14-17-4-2-1-3-5-17/h1-12,15-16H,14H2,(H2,24,29,30)
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n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50123025
PNG
(CHEMBL3623231)
Show SMILES NS(=O)(=O)Oc1ccc(CCC(c2ccc(cc2)C#N)n2cncn2)cc1Br
Show InChI InChI=1/C18H16BrN5O3S/c19-16-9-13(4-8-18(16)27-28(21,25)26)3-7-17(24-12-22-11-23-24)15-5-1-14(10-20)2-6-15/h1-2,4-6,8-9,11-12,17H,3,7H2,(H2,21,25,26)
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n/an/a 0.100n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry


Eur J Med Chem 102: 375-86 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307918
PNG
(2-(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C19H17ClN4O/c1-19(2,10-21)16-6-13(9-24-12-22-11-23-24)5-15(7-16)14-3-4-18(25)17(20)8-14/h3-8,11-12,25H,9H2,1-2H3
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n/an/a 0.100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10016
PNG
(4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...)
Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
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n/an/a 0.120n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsome


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 0.120n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307901
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 0.150n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307901
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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Article
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n/an/a 0.150n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337120
PNG
(4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triazol-4-yl)a...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1F
Show InChI InChI=1S/C22H17FN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24341
PNG
(4-{[(4-chloro-3-hydroxyphenyl)methyl](4H-1,2,4-tri...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl
Show InChI InChI=1S/C16H12ClN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 0.180n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50123026
PNG
(CHEMBL3623232)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2ccnc2)c(F)c1
Show InChI InChI=1S/C17H14FN5O3S/c18-17-9-16(26-27(20,24)25)6-3-14(17)11-23(22-8-7-21-12-22)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H2,20,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG3 cells using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 1 hr by scintillati...


J Med Chem 59: 5131-48 (2016)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307900
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybiphen...)
Show SMILES Oc1ccc(cc1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12N4O/c17-8-14-2-1-12(9-20-11-18-10-19-20)7-16(14)13-3-5-15(21)6-4-13/h1-7,10-11,21H,9H2
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n/an/a 0.200n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307899
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbon...)
Show SMILES N#Cc1ccc(Cn2cncn2)cc1-c1ccccc1
Show InChI InChI=1S/C16H12N4/c17-9-15-7-6-13(10-20-12-18-11-19-20)8-16(15)14-4-2-1-3-5-14/h1-8,11-12H,10H2
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n/an/a 0.200n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50123026
PNG
(CHEMBL3623232)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2ccnc2)c(F)c1
Show InChI InChI=1S/C17H14FN5O3S/c18-17-9-16(26-27(20,24)25)6-3-14(17)11-23(22-8-7-21-12-22)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H2,20,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry


Eur J Med Chem 102: 375-86 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337119
PNG
(4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triazol-4-yl)a...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1
Show InChI InChI=1S/C22H18N6O3S/c23-13-19-8-9-20(12-22(19)18-4-2-1-3-5-18)28(27-15-25-26-16-27)14-17-6-10-21(11-7-17)31-32(24,29)30/h1-12,15-16H,14H2,(H2,24,29,30)
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n/an/a 0.210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307902
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-chloro-3'-hyd...)
Show SMILES Oc1cc(ccc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-4-3-12(6-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 0.220n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307919
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chlorobipheny...)
Show SMILES Clc1cccc(c1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4/c17-15-3-1-2-13(7-15)16-6-12(4-5-14(16)8-18)9-21-11-19-10-20-21/h1-7,10-11H,9H2
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n/an/a 0.220n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121079
PNG
(CHEMBL3622064)
Show SMILES NS(=O)(=O)Oc1ccc2cc(CN(c3ccc(cc3)C#N)n3cnnc3)ccc2c1Br
Show InChI InChI=1S/C20H15BrN6O3S/c21-20-18-7-3-15(9-16(18)4-8-19(20)30-31(23,28)29)11-27(26-12-24-25-13-26)17-5-1-14(10-22)2-6-17/h1-9,12-13H,11H2,(H2,23,28,29)
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n/an/a 0.25n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121105
PNG
(CHEMBL3622055)
Show SMILES Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl
Show InChI InChI=1S/C17H14ClN5OS/c18-16-9-15(5-6-17(16)24)25-8-7-23(22-11-20-21-12-22)14-3-1-13(10-19)2-4-14/h1-6,9,11-12,24H,7-8H2
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n/an/a 0.260n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121095
PNG
(CHEMBL3622054)
Show SMILES Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C17H15N5OS/c18-11-14-1-3-15(4-2-14)22(21-12-19-20-13-21)9-10-24-17-7-5-16(23)6-8-17/h1-8,12-13,23H,9-10H2
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n/an/a 0.280n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307881
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-5'-(2-...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccc(OS(N)(=O)=O)c(Cl)c1
Show InChI InChI=1S/C19H18ClN5O3S/c1-19(2,10-21)16-6-13(9-25-12-23-11-24-25)5-15(7-16)14-3-4-18(17(20)8-14)28-29(22,26)27/h3-8,11-12H,9H2,1-2H3,(H2,22,26,27)
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n/an/a 0.300n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24328
PNG
(4-{[(4-hydroxy-3-iodophenyl)methyl](4H-1,2,4-triaz...)
Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1I
Show InChI InChI=1S/C16H12IN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 0.330n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307882
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-4-chloro-2'-cya...)
Show SMILES NS(=O)(=O)Oc1cc(ccc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-4-3-12(6-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 0.350n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24344
PNG
(4-({[3-hydroxy-4-(trifluoromethyl)phenyl]methyl}(4...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1C(F)(F)F
Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)15-6-3-13(7-16(15)26)9-25(24-10-22-23-11-24)14-4-1-12(8-21)2-5-14/h1-7,10-11,26H,9H2
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n/an/a 0.400n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121073
PNG
(CHEMBL3622056)
Show SMILES NS(=O)(=O)Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C17H16N6O3S2/c18-11-14-1-3-15(4-2-14)23(22-12-20-21-13-22)9-10-27-17-7-5-16(6-8-17)26-28(19,24)25/h1-8,12-13H,9-10H2,(H2,19,24,25)
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n/an/a 0.420n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121074
PNG
(CHEMBL3622057)
Show SMILES NS(=O)(=O)Oc1ccc(SCCN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl
Show InChI InChI=1S/C17H15ClN6O3S2/c18-16-9-15(5-6-17(16)27-29(20,25)26)28-8-7-24(23-11-21-22-12-23)14-3-1-13(10-19)2-4-14/h1-6,9,11-12H,7-8H2,(H2,20,25,26)
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n/an/a 0.450n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337124
PNG
(4-(((6-cyano-4'-fluorobiphenyl-3-yl)(4H-1,2,4-tria...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccc(F)cc2)n2cnnc2)cc1
Show InChI InChI=1S/C22H17FN6O3S/c23-19-6-3-17(4-7-19)22-11-20(8-5-18(22)12-24)29(28-14-26-27-15-28)13-16-1-9-21(10-2-16)32-33(25,30)31/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.470n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10016
PNG
(4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...)
Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307916
PNG
(2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccccc1
Show InChI InChI=1S/C19H18N4/c1-19(2,12-20)18-9-15(11-23-14-21-13-22-23)8-17(10-18)16-6-4-3-5-7-16/h3-10,13-14H,11H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307883
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobipheny...)
Show SMILES CN(C)S(=O)(=O)Oc1ccc(cc1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C18H17N5O3S/c1-22(2)27(24,25)26-17-7-5-15(6-8-17)18-9-14(3-4-16(18)10-19)11-23-13-20-12-21-23/h3-9,12-13H,11H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24342
PNG
(4-{[(4-bromo-3-hydroxyphenyl)methyl](4H-1,2,4-tria...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Br
Show InChI InChI=1S/C16H12BrN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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n/an/a 0.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10016
PNG
(4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...)
Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
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n/an/a 0.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10016
PNG
(4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...)
Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
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n/an/a 0.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121075
PNG
(CHEMBL3622058)
Show SMILES NS(=O)(=O)Oc1ccc(SCCCN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C18H18N6O3S2/c19-12-15-2-4-16(5-3-15)24(23-13-21-22-14-23)10-1-11-28-18-8-6-17(7-9-18)27-29(20,25)26/h2-9,13-14H,1,10-11H2,(H2,20,25,26)
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n/an/a 0.510n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24332
PNG
(4-{[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl](4H...)
Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc(Cl)c1O
Show InChI InChI=1S/C17H14ClN5O2/c1-25-16-7-13(6-15(18)17(16)24)9-23(22-10-20-21-11-22)14-4-2-12(8-19)3-5-14/h2-7,10-11,24H,9H2,1H3
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n/an/a 0.510n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24317
PNG
(4-[(R)-(3-bromo-4-hydroxyphenyl)(1H-1,2,4-triazol-...)
Show SMILES Oc1ccc(cc1Br)[C@@H](c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H/t16-/m1/s1
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Article
PubMed
n/an/a 0.600n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24340
PNG
(4-{[(4-fluoro-3-hydroxyphenyl)methyl](4H-1,2,4-tri...)
Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F
Show InChI InChI=1S/C16H12FN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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Article
PubMed
n/an/a 0.600n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50047259
PNG
(4-(1-(1H-imidazol-1-yl)vinyl)benzonitrile | 4-(1-I...)
Show SMILES C=C(c1ccc(cc1)C#N)n1ccnc1
Show InChI InChI=1S/C12H9N3/c1-10(15-7-6-14-9-15)12-4-2-11(8-13)3-5-12/h2-7,9H,1H2
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PubMed
n/an/a 0.700n/an/an/an/an/an/a



CIBA-GEIGY Ltd

Curated by ChEMBL


Assay Description
In vitro inhibition of human placental Cytochrome P450 19A1


J Med Chem 36: 1393-400 (1993)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50121076
PNG
(CHEMBL3622059)
Show SMILES NS(=O)(=O)Oc1ccc(SCCCCCN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C20H22N6O3S2/c21-14-17-4-6-18(7-5-17)26(25-15-23-24-16-25)12-2-1-3-13-30-20-10-8-19(9-11-20)29-31(22,27)28/h4-11,15-16H,1-3,12-13H2,(H2,22,27,28)
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PubMed
n/an/a 0.730n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) expressed in JEG-3 cells


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50337125
PNG
(4-(((4',6-dicyanobiphenyl-3-yl)(4H-1,2,4-triazol-4...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C23H17N7O3S/c24-12-17-1-5-19(6-2-17)23-11-21(8-7-20(23)13-25)30(29-15-27-28-16-29)14-18-3-9-22(10-4-18)33-34(26,31)32/h1-11,15-16H,14H2,(H2,26,31,32)
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Article
n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM24335
PNG
((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F
Show InChI InChI=1S/C16H13FN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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Article
PubMed
n/an/a 0.770n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307915
PNG
(6-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1cc(ccc1Cn1cncn1)C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(7-18)1-2-13(14)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10020
PNG
((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br
Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 0.820n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry


Citation and Details
More data for this
Ligand-Target Pair
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