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BDBM50224351 CHEMBL235717::N-(8-chloro-1-oxo-2-p-tolyl-1H-3,3a,5,9b-tetraaza-cyclopenta[a]naphthalen-4-yl)-4-methoxy-benzamide

SMILES: COc1ccc(cc1)C(=O)Nc1nc2ccc(Cl)cc2n2n1nc(-c1ccc(C)cc1)c2=O

InChI Key: InChIKey=AFELYHYFSKPYJC-UHFFFAOYSA-N

Data: 3 KI  2 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 5 hits for monomerid = 50224351   
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 A3


(Homo sapiens (Human))
BDBM50224351
PNG
(CHEMBL235717 | N-(8-chloro-1-oxo-2-p-tolyl-1H-3,3a...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2ccc(Cl)cc2n2n1nc(-c1ccc(C)cc1)c2=O
Show InChI InChI=1S/C24H18ClN5O3/c1-14-3-5-15(6-4-14)21-23(32)29-20-13-17(25)9-12-19(20)26-24(30(29)28-21)27-22(31)16-7-10-18(33-2)11-8-16/h3-13H,1-2H3,(H,26,27,31)
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PC cid
PC sid
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Article
PubMed
12.3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 5676-84 (2007)


Article DOI: 10.1021/jm0708376
BindingDB Entry DOI: 10.7270/Q2SJ1MFX
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50224351
PNG
(CHEMBL235717 | N-(8-chloro-1-oxo-2-p-tolyl-1H-3,3a...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2ccc(Cl)cc2n2n1nc(-c1ccc(C)cc1)c2=O
Show InChI InChI=1S/C24H18ClN5O3/c1-14-3-5-15(6-4-14)21-23(32)29-20-13-17(25)9-12-19(20)26-24(30(29)28-21)27-22(31)16-7-10-18(33-2)11-8-16/h3-13H,1-2H3,(H,26,27,31)
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MMDB

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PC sid
UniChem

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



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 5676-84 (2007)


Article DOI: 10.1021/jm0708376
BindingDB Entry DOI: 10.7270/Q2SJ1MFX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50224351
PNG
(CHEMBL235717 | N-(8-chloro-1-oxo-2-p-tolyl-1H-3,3a...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2ccc(Cl)cc2n2n1nc(-c1ccc(C)cc1)c2=O
Show InChI InChI=1S/C24H18ClN5O3/c1-14-3-5-15(6-4-14)21-23(32)29-20-13-17(25)9-12-19(20)26-24(30(29)28-21)27-22(31)16-7-10-18(33-2)11-8-16/h3-13H,1-2H3,(H,26,27,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 50: 5676-84 (2007)


Article DOI: 10.1021/jm0708376
BindingDB Entry DOI: 10.7270/Q2SJ1MFX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50224351
PNG
(CHEMBL235717 | N-(8-chloro-1-oxo-2-p-tolyl-1H-3,3a...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2ccc(Cl)cc2n2n1nc(-c1ccc(C)cc1)c2=O
Show InChI InChI=1S/C24H18ClN5O3/c1-14-3-5-15(6-4-14)21-23(32)29-20-13-17(25)9-12-19(20)26-24(30(29)28-21)27-22(31)16-7-10-18(33-2)11-8-16/h3-13H,1-2H3,(H,26,27,31)
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n/an/a 11.6n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation


J Med Chem 50: 5676-84 (2007)


Article DOI: 10.1021/jm0708376
BindingDB Entry DOI: 10.7270/Q2SJ1MFX
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50224351
PNG
(CHEMBL235717 | N-(8-chloro-1-oxo-2-p-tolyl-1H-3,3a...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc2ccc(Cl)cc2n2n1nc(-c1ccc(C)cc1)c2=O
Show InChI InChI=1S/C24H18ClN5O3/c1-14-3-5-15(6-4-14)21-23(32)29-20-13-17(25)9-12-19(20)26-24(30(29)28-21)27-22(31)16-7-10-18(33-2)11-8-16/h3-13H,1-2H3,(H,26,27,31)
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PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation


J Med Chem 50: 5676-84 (2007)


Article DOI: 10.1021/jm0708376
BindingDB Entry DOI: 10.7270/Q2SJ1MFX
More data for this
Ligand-Target Pair