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BDBM50327478 (S)-7-bromo-8-(1-isopropylpiperidin-4-yloxy)-4-methyl-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one::CHEMBL1258078

SMILES: CC(C)N1CCC(CC1)Oc1cc2cc3C(=O)NC[C@H](C)n3c2cc1Br

InChI Key: InChIKey=DNJOROZLUNUHBO-ZDUSSCGKSA-N

Data: 1 KI  3 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 5 hits for monomerid = 50327478   
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))
BDBM50327478
PNG
((S)-7-bromo-8-(1-isopropylpiperidin-4-yloxy)-4-met...)
Show SMILES CC(C)N1CCC(CC1)Oc1cc2cc3C(=O)NC[C@H](C)n3c2cc1Br |r|
Show InChI InChI=1S/C20H26BrN3O2/c1-12(2)23-6-4-15(5-7-23)26-19-9-14-8-18-20(25)22-11-13(3)24(18)17(14)10-16(19)21/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25)/t13-/m0/s1
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4n/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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50327478
PNG
((S)-7-bromo-8-(1-isopropylpiperidin-4-yloxy)-4-met...)
Show SMILES CC(C)N1CCC(CC1)Oc1cc2cc3C(=O)NC[C@H](C)n3c2cc1Br |r|
Show InChI InChI=1S/C20H26BrN3O2/c1-12(2)23-6-4-15(5-7-23)26-19-9-14-8-18-20(25)22-11-13(3)24(18)17(14)10-16(19)21/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25)/t13-/m0/s1
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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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50327478
PNG
((S)-7-bromo-8-(1-isopropylpiperidin-4-yloxy)-4-met...)
Show SMILES CC(C)N1CCC(CC1)Oc1cc2cc3C(=O)NC[C@H](C)n3c2cc1Br |r|
Show InChI InChI=1S/C20H26BrN3O2/c1-12(2)23-6-4-15(5-7-23)26-19-9-14-8-18-20(25)22-11-13(3)24(18)17(14)10-16(19)21/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25)/t13-/m0/s1
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n/an/an/an/a 4n/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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50327478
PNG
((S)-7-bromo-8-(1-isopropylpiperidin-4-yloxy)-4-met...)
Show SMILES CC(C)N1CCC(CC1)Oc1cc2cc3C(=O)NC[C@H](C)n3c2cc1Br |r|
Show InChI InChI=1S/C20H26BrN3O2/c1-12(2)23-6-4-15(5-7-23)26-19-9-14-8-18-20(25)22-11-13(3)24(18)17(14)10-16(19)21/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25)/t13-/m0/s1
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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 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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50327478
PNG
((S)-7-bromo-8-(1-isopropylpiperidin-4-yloxy)-4-met...)
Show SMILES CC(C)N1CCC(CC1)Oc1cc2cc3C(=O)NC[C@H](C)n3c2cc1Br |r|
Show InChI InChI=1S/C20H26BrN3O2/c1-12(2)23-6-4-15(5-7-23)26-19-9-14-8-18-20(25)22-11-13(3)24(18)17(14)10-16(19)21/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,22,25)/t13-/m0/s1
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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