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BDBM50381980 CHEMBL2022495

SMILES: COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1

InChI Key: InChIKey=HXNBYYPGRZHDKJ-UHFFFAOYSA-N

Data: 12 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50381980   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/an/an/a 50.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 5.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 22: 3531-4 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 7.60E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at alpha4beta2 nAChR


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
alpha-1 Nicotinic AChR


(Homo sapiens (Human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1 nAChR


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 1.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology assay


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 1.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology assay


Bioorg Med Chem Lett 22: 3531-4 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50381980
PNG
(CHEMBL2022495)
Show SMILES COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
Show InChI InChI=1S/C24H28FN5O3/c1-32-21-16-17(27-22(31)18-8-3-4-9-20(18)25)10-11-19(21)23-28-29-24(33-23)26-12-7-15-30-13-5-2-6-14-30/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,26,29)(H,27,31)
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n/an/a 4.80E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using diethoxyfluorescein as substrate


Bioorg Med Chem Lett 22: 3560-3 (2012)

More data for this
Ligand-Target Pair