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BDBM50053924 3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chromen-4-one::CHEMBL89093::MRS1067

SMILES: CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl

InChI Key: InChIKey=PWGZOUCWGRTPSM-UHFFFAOYSA-N

Data: 12 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 13 hits for monomerid = 50053924   
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))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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0.560n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro binding affinity at human Adenosine A3 receptor from HEK-293 cells by [125I]-AB-MECA displacement.


J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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560n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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560n/an/an/an/an/an/an/an/a



ChemBridge Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity against human Adenosine A3 receptor


Bioorg Med Chem Lett 10: 31-4 (2000)


Article DOI: 10.1016/s0960-894x(99)00583-1
BindingDB Entry DOI: 10.7270/Q20G3JC4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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561n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
ADORA3


(Chick)
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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UniProtKB/TrEMBL

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3.31E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 363: 81-6 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4TNC
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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5.50E+3n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter


J Med Chem 55: 5676-703 (2012)


Article DOI: 10.1021/jm300087j
BindingDB Entry DOI: 10.7270/Q25H7HDK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from rat cerebral cortex membranes using [3H]-¿-PIA


J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in rat striatal membranes.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-(R)-PIA binding at adenosine A1 receptor from rat brain membranes.


J Med Chem 40: 2596-608 (1997)


Article DOI: 10.1021/jm970091j
BindingDB Entry DOI: 10.7270/Q21V5D29
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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n/an/a>100n/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A2A receptor from rat striatal membranes using [3H]-CGH 21680


J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair