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BDBM50237078 CHEMBL256123::N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-((ethylamino)methyl)phenoxy)acetamide

SMILES: CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1

InChI Key: InChIKey=JBRWEJMXORBYNB-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 50237078   
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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237078
PNG
(CHEMBL256123 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C25H28N6O3/c1-5-26-14-19-7-6-8-20(12-19)33-15-24(32)27-22-13-23(31-17(3)11-16(2)30-31)29-25(28-22)21-10-9-18(4)34-21/h6-13,26H,5,14-15H2,1-4H3,(H,27,28,29,32)
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50237078
PNG
(CHEMBL256123 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C25H28N6O3/c1-5-26-14-19-7-6-8-20(12-19)33-15-24(32)27-22-13-23(31-17(3)11-16(2)30-31)29-25(28-22)21-10-9-18(4)34-21/h6-13,26H,5,14-15H2,1-4H3,(H,27,28,29,32)
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PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at adenosine A2A receptor


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50237078
PNG
(CHEMBL256123 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...)
Show SMILES CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1
Show InChI InChI=1S/C25H28N6O3/c1-5-26-14-19-7-6-8-20(12-19)33-15-24(32)27-22-13-23(31-17(3)11-16(2)30-31)29-25(28-22)21-10-9-18(4)34-21/h6-13,26H,5,14-15H2,1-4H3,(H,27,28,29,32)
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Article
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68n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1778-83 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.032
BindingDB Entry DOI: 10.7270/Q2VD6Z62
More data for this
Ligand-Target Pair