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BDBM50327477 (R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-4-yloxy)-3-methyl-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one::CHEMBL1257965

SMILES: CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1

InChI Key: InChIKey=MYTSILBAQHYOET-QGZVFWFLSA-N

Data: 2 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 7 hits for monomerid = 50327477   
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))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/s1
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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]-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))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/s1
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12n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat 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 receptor (H3)


(Homo sapiens (Human))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/s1
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n/an/an/an/a 18n/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 3A


(Homo sapiens (Human))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/s1
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PC sid
UniChem
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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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50327477
PNG
((R)-2-(cyclopropylmethyl)-8-(1-isopropylpiperidin-...)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc2n3C[C@@H](C)N(CC4CC4)C(=O)c3cc2c1 |r|
Show InChI InChI=1S/C24H33N3O2/c1-16(2)25-10-8-20(9-11-25)29-21-6-7-22-19(12-21)13-23-24(28)26(15-18-4-5-18)17(3)14-27(22)23/h6-7,12-13,16-18,20H,4-5,8-11,14-15H2,1-3H3/t17-/m1/s1
Reactome pathway
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n/an/an/an/a 18n/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inverse agonist activity at rat 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