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BDBM50212733 CHEMBL425994::N-(2-((dimethylamino)methyl)-4-(3-(piperidin-1-yl)propoxy)phenyl)quinazolin-4-amine

SMILES: CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12

InChI Key: InChIKey=XKJWHIKEQTVYTN-UHFFFAOYSA-N

Data: 2 KI  1 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 4 hits for monomerid = 50212733   
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))
BDBM50212733
PNG
(CHEMBL425994 | N-(2-((dimethylamino)methyl)-4-(3-(...)
Show SMILES CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
Show InChI InChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28)
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PC cid
PC sid
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Article
PubMed
0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human histamine H3 receptor


Bioorg Med Chem Lett 17: 3670-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.056
BindingDB Entry DOI: 10.7270/Q2N879GX
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50212733
PNG
(CHEMBL425994 | N-(2-((dimethylamino)methyl)-4-(3-(...)
Show SMILES CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
Show InChI InChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28)
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PC cid
PC sid
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Article
PubMed
9.80n/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 17: 3670-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.056
BindingDB Entry DOI: 10.7270/Q2N879GX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50212733
PNG
(CHEMBL425994 | N-(2-((dimethylamino)methyl)-4-(3-(...)
Show SMILES CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
Show InChI InChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28)
PDB
MMDB

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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of hERG at 10 uM


Bioorg Med Chem Lett 17: 3670-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.056
BindingDB Entry DOI: 10.7270/Q2N879GX
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50212733
PNG
(CHEMBL425994 | N-(2-((dimethylamino)methyl)-4-(3-(...)
Show SMILES CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
Show InChI InChI=1S/C25H33N5O/c1-29(2)18-20-17-21(31-16-8-15-30-13-6-3-7-14-30)11-12-23(20)28-25-22-9-4-5-10-24(22)26-19-27-25/h4-5,9-12,17,19H,3,6-8,13-16,18H2,1-2H3,(H,26,27,28)
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Article
PubMed
n/an/an/an/a 0.200n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inverse agonist activity at human histamine H3 receptor by GTP gammaS assay


Bioorg Med Chem Lett 17: 3670-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.056
BindingDB Entry DOI: 10.7270/Q2N879GX
More data for this
Ligand-Target Pair