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BDBM50269055 (4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl]methanone::CHEMBL497031

SMILES: CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1

InChI Key: InChIKey=DXBRVISEKVIIAR-UHFFFAOYSA-N

Data: 3 KI  3 IC50  2 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 8 hits for monomerid = 50269055   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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2n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-RAMH from human histamine H3 receptor


Bioorg Med Chem Lett 20: 5713-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.009
BindingDB Entry DOI: 10.7270/Q2571C7N
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 52: 3855-68 (2009)


Article DOI: 10.1021/jm900409x
BindingDB Entry DOI: 10.7270/Q2SB46NQ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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7n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 52: 3855-68 (2009)


Article DOI: 10.1021/jm900409x
BindingDB Entry DOI: 10.7270/Q2SB46NQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 5713-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.009
BindingDB Entry DOI: 10.7270/Q2571C7N
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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n/an/an/an/a 5n/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay


J Med Chem 52: 3855-68 (2009)


Article DOI: 10.1021/jm900409x
BindingDB Entry DOI: 10.7270/Q2SB46NQ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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n/an/an/an/a 2n/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding


Bioorg Med Chem Lett 20: 5713-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.009
BindingDB Entry DOI: 10.7270/Q2571C7N
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 5713-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.009
BindingDB Entry DOI: 10.7270/Q2571C7N
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50269055
PNG
((4,4-Difluoropiperidin-1-yl)[1-isopropyl-5-(1-isop...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n(C(C)C)c(cc2c1)C(=O)N1CCC(F)(F)CC1
Show InChI InChI=1S/C25H35F2N3O2/c1-17(2)28-11-7-20(8-12-28)32-21-5-6-22-19(15-21)16-23(30(22)18(3)4)24(31)29-13-9-25(26,27)10-14-29/h5-6,15-18,20H,7-14H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 5713-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.009
BindingDB Entry DOI: 10.7270/Q2571C7N
More data for this
Ligand-Target Pair