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BDBM50363325 CHEMBL1945843

SMILES: C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1

InChI Key: InChIKey=HBDLBTSITBUDIR-GOSISDBHSA-N

Data: 4 KI  5 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 11 hits for monomerid = 50363325   
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))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H3 receptor


Bioorg Med Chem Lett 22: 1073-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.118
BindingDB Entry DOI: 10.7270/Q2K64JHT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to rat histamine H3 receptor


Bioorg Med Chem Lett 22: 1073-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.118
BindingDB Entry DOI: 10.7270/Q2K64JHT
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/an/an/a 1.10n/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5HT3 receptor assessed as inhibition of RAMH-induced [35S]GTPgammaS binding


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50363325
PNG
(CHEMBL1945843)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1cnn(-c2ccccn2)c(=O)c1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-18-6-4-13-26(18)14-5-15-29-21-10-8-19(9-11-21)20-16-23(28)27(25-17-20)22-7-2-3-12-24-22/h2-3,7-12,16-18H,4-6,13-15H2,1H3/t18-/m1/s1
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n/an/an/an/a 1.60n/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat recombinant 5HT3 receptor assessed as inhibition of RAMH-induced [35S]GTPgammaS binding


J Med Chem 55: 414-23 (2012)


Article DOI: 10.1021/jm201295j
BindingDB Entry DOI: 10.7270/Q2S46SFR
More data for this
Ligand-Target Pair