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Compile Data Set for Download or QSAR

Found 183 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 4100   
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
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543486
PNG
(CHEMBL4649560)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccc(OC)cc1OC
Show InChI InChI=1S/C25H33N3O2/c1-17-22-15-19(18-9-12-28(13-10-18)14-11-26-2)5-8-23(22)27-25(17)21-7-6-20(29-3)16-24(21)30-4/h5-8,15-16,18,26-27H,9-14H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543489
PNG
(CHEMBL4648656)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H28N4/c1-17-22-15-20(19-8-11-28(12-9-19)13-10-26-2)6-7-23(22)27-24(17)21-5-3-4-18(14-21)16-25/h3-7,14-15,19,26-27H,8-13H2,1-2H3
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Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543490
PNG
(CHEMBL4644419)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccccc1C#N
Show InChI InChI=1S/C24H28N4/c1-17-22-15-19(18-9-12-28(13-10-18)14-11-26-2)7-8-23(22)27-24(17)21-6-4-3-5-20(21)16-25/h3-8,15,18,26-27H,9-14H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543493
PNG
(CHEMBL4649118)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccccc1OC
Show InChI InChI=1S/C24H31N3O/c1-17-21-16-19(18-10-13-27(14-11-18)15-12-25-2)8-9-22(21)26-24(17)20-6-4-5-7-23(20)28-3/h4-9,16,18,25-26H,10-15H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543494
PNG
(CHEMBL4638746)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccc(C)cc1
Show InChI InChI=1S/C24H31N3/c1-17-4-6-20(7-5-17)24-18(2)22-16-21(8-9-23(22)26-24)19-10-13-27(14-11-19)15-12-25-3/h4-9,16,19,25-26H,10-15H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543495
PNG
(CHEMBL4641995)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1cccc(C)c1
Show InChI InChI=1S/C24H31N3/c1-17-5-4-6-21(15-17)24-18(2)22-16-20(7-8-23(22)26-24)19-9-12-27(13-10-19)14-11-25-3/h4-8,15-16,19,25-26H,9-14H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543496
PNG
(CHEMBL4644025)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccccc1C
Show InChI InChI=1S/C24H31N3/c1-17-6-4-5-7-21(17)24-18(2)22-16-20(8-9-23(22)26-24)19-10-13-27(14-11-19)15-12-25-3/h4-9,16,19,25-26H,10-15H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543497
PNG
(CHEMBL4649739)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccccc1
Show InChI InChI=1S/C23H29N3/c1-17-21-16-20(18-10-13-26(14-11-18)15-12-24-2)8-9-22(21)25-23(17)19-6-4-3-5-7-19/h3-9,16,18,24-25H,10-15H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50597027
PNG
(CHEMBL5209157)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccc(OC)nc1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50597029
PNG
(CHEMBL5197502)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1cccc(OC)n1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50597030
PNG
(CHEMBL5189738)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1cccnc1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543492
PNG
(CHEMBL4636988)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1cccc(OC)c1
Show InChI InChI=1S/C24H31N3O/c1-17-22-16-19(18-9-12-27(13-10-18)14-11-25-2)7-8-23(22)26-24(17)20-5-4-6-21(15-20)28-3/h4-8,15-16,18,25-26H,9-14H2,1-3H3
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543491
PNG
(CHEMBL4645620)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C24H31N3O/c1-17-22-16-20(18-10-13-27(14-11-18)15-12-25-2)6-9-23(22)26-24(17)19-4-7-21(28-3)8-5-19/h4-9,16,18,25-26H,10-15H2,1-3H3
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50597029
PNG
(CHEMBL5197502)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1cccc(OC)n1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 3


(Homo sapiens)
BDBM21958
PNG
(2-(2,6-dimethylpyridin-4-yl)-3-isopropyl-5-(piperi...)
Show SMILES CC(C)c1c([nH]c2ccc(cc12)C1CCNCC1)-c1cc(C)nc(C)c1
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM21958
PNG
(2-(2,6-dimethylpyridin-4-yl)-3-isopropyl-5-(piperi...)
Show SMILES CC(C)c1c([nH]c2ccc(cc12)C1CCNCC1)-c1cc(C)nc(C)c1
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00049
BindingDB Entry DOI: 10.7270/Q2JH3R6P
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543466
PNG
(CHEMBL4647818)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C25H33N3O2/c1-17-21-15-19(18-9-12-28(13-10-18)14-11-26-2)5-7-22(21)27-25(17)20-6-8-23(29-3)24(16-20)30-4/h5-8,15-16,18,26-27H,9-14H2,1-4H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 overexpressed in HEK-Blue cells assessed as inhibition of LPD-RK induced NFkappaB and AP-1 activation preincubated ...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50543465
PNG
(CHEMBL4636498)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
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n/an/a 1.51E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 overexpressed in HEK-Blue cells assessed as inhibition of LPD-RK induced NFkappaB and AP-1 activation preincubated ...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50565837
PNG
(CHEMBL4787795)
Show SMILES [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC\C=C/2)Oc1nccc2cc(OC)c(F)cc12)C(=O)NS(=O)(=O)C1(C)CC1 |r,c:37|
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n/an/a 1.64E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP3A4 in human pooled liver microsomes in presence of midazolam as substrate preincubated for 30 mins in presence of NADPH follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01296
BindingDB Entry DOI: 10.7270/Q27D2ZWX
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543487
PNG
(CHEMBL4634302)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C)c2c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C24H30N4O/c1-16-21-15-20(17-9-12-28(13-10-17)14-11-26-2)7-8-22(21)27-23(16)18-3-5-19(6-4-18)24(25)29/h3-8,15,17,26-27H,9-14H2,1-2H3,(H2,25,29)
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n/an/a 1.66E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincub...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543498
PNG
(CHEMBL4634971)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(F)c2c1)-c1ccccc1Cl
Show InChI InChI=1S/C22H25ClFN3/c1-25-10-13-27-11-8-15(9-12-27)16-6-7-20-18(14-16)21(24)22(26-20)17-4-2-3-5-19(17)23/h2-7,14-15,25-26H,8-13H2,1H3
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n/an/a 2.17E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50158100
PNG
(CHEMBL1614812)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(F)c2c1)-c1ccccc1OC
Show InChI InChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3
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n/an/a 2.33E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50565837
PNG
(CHEMBL4787795)
Show SMILES [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC\C=C/2)Oc1nccc2cc(OC)c(F)cc12)C(=O)NS(=O)(=O)C1(C)CC1 |r,c:37|
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n/an/a>3.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP3A4 in human pooled liver microsomes in presence of testosterone as substrate preincubated for 30 mins in presence of NADPH fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01296
BindingDB Entry DOI: 10.7270/Q27D2ZWX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50565837
PNG
(CHEMBL4787795)
Show SMILES [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC\C=C/2)Oc1nccc2cc(OC)c(F)cc12)C(=O)NS(=O)(=O)C1(C)CC1 |r,c:37|
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n/an/a>4.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP3A4 in human pooled liver microsomes in presence of testosterone as substrate preincubated for 0 mins in presence of NADPH fol...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01296
BindingDB Entry DOI: 10.7270/Q27D2ZWX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50565837
PNG
(CHEMBL4787795)
Show SMILES [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC\C=C/2)Oc1nccc2cc(OC)c(F)cc12)C(=O)NS(=O)(=O)C1(C)CC1 |r,c:37|
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n/an/a>4.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP3A4 in human pooled liver microsomes in presence of midazolam as substrate preincubated for 0 mins in presence of NADPH follow...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01296
BindingDB Entry DOI: 10.7270/Q27D2ZWX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50565837
PNG
(CHEMBL4787795)
Show SMILES [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC\C=C/2)Oc1nccc2cc(OC)c(F)cc12)C(=O)NS(=O)(=O)C1(C)CC1 |r,c:37|
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n/an/a>4.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP3A4 in human pooled liver microsomes in presence of midazolam as substrate preincubated for 0 mins in presence of NADPH follow...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01296
BindingDB Entry DOI: 10.7270/Q27D2ZWX
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50565837
PNG
(CHEMBL4787795)
Show SMILES [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC\C=C/2)Oc1nccc2cc(OC)c(F)cc12)C(=O)NS(=O)(=O)C1(C)CC1 |r,c:37|
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n/an/a>4.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CYP3A4 in human pooled liver microsomes in presence of testosterone as substrate preincubated for 0 mins in presence of NADPH fol...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01296
BindingDB Entry DOI: 10.7270/Q27D2ZWX
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543465
PNG
(CHEMBL4636498)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Agonist activity at human TLR7 overexpressed in HEK293 cells assessed as NFkappaB expression by reporter gene assay


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543465
PNG
(CHEMBL4636498)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Agonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as NFkappaB expression by reporter gene assay


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543465
PNG
(CHEMBL4636498)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Agonist activity at human TLR8 overexpressed in HEK293 cells assessed as NFkappaB expression by reporter gene assay


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM50543481
PNG
(CHEMBL4644144)
Show SMILES COc1ccc(cc1OC)-c1[nH]c2ccc(cc2c1C)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C24H28N2O3/c1-15-20-13-18(17-9-11-26(12-10-17)16(2)27)5-7-21(20)25-24(15)19-6-8-22(28-3)23(14-19)29-4/h5-8,13-14,17,25H,9-12H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Mus musculus)
BDBM50543465
PNG
(CHEMBL4636498)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
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n/an/an/an/a 25n/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Invivo antagonist activity at TLR9 in po dosed C57BL/6 mouse assessed as reduction of CpG-ODN-1585-induced IL-6 production pretreated for 30 mins fol...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Mus musculus)
BDBM50543465
PNG
(CHEMBL4636498)
Show SMILES CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3
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n/an/an/an/a 2.40n/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Invivo antagonist activity at TLR7 in po dosed C57BL/6 mouse assessed as reduction of gardiquimod-induced IL-6 production pretreated for 30 mins foll...


ACS Med Chem Lett 11: 1751-1758 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00264
BindingDB Entry DOI: 10.7270/Q22N55TH
More data for this
Ligand-Target Pair
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