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BDBM50321523 CHEMBL1171165::N-(7-(N-ethylacetamido)-4-methoxybenzo[d]thiazol-2-yl)-1-(3-fluorobenzyl)-1H-pyrazole-4-carboxamide

SMILES: CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12

InChI Key: InChIKey=PSNVIISERJCVSC-UHFFFAOYSA-N

Data: 3 KI  1 IC50

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 = 50321523   
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))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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Article
PubMed
3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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PubMed
6n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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9n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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n/an/a 12n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair