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PubMed code 21428406

Compile data set for download or QSAR
Found 70 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.40n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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15.7n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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29n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342039
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccc(F)cc1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20BrFN4O2/c1-15-20(22(30)27-23(14-26)10-12-31-13-11-23)28-29(19-5-3-2-4-18(19)24)21(15)16-6-8-17(25)9-7-16/h2-9H,10-13H2,1H3,(H,27,30)
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55n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342040
PNG
(1-(3-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)10-12-32-13-11-24)28-29(19-5-3-4-18(25)14-19)22(16)17-6-8-20(31-2)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,27,30)
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61.8n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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62.2n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342041
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-4-methyl-5...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C24H23BrN4O/c1-17-21(23(30)27-24(16-26)14-8-3-9-15-24)28-29(20-13-7-6-12-19(20)25)22(17)18-10-4-2-5-11-18/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,27,30)
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75.2n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342043
PNG
(1-(3-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)10-12-30-13-11-23)27-28(19-9-5-8-18(24)14-19)21(16)17-6-3-2-4-7-17/h2-9,14H,10-13H2,1H3,(H,26,29)
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115n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342042
PNG
(CHEMBL1765682 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1F)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23FN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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115n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342042
PNG
(CHEMBL1765682 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1F)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23FN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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132n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342044
PNG
(4-Bromo-1-(3-bromophenyl)-N-(4-cyanotetrahydro-2H-...)
Show SMILES COc1ccc(cc1)-c1c(Br)c(nn1-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20Br2N4O3/c1-31-18-7-5-15(6-8-18)21-19(25)20(28-29(21)17-4-2-3-16(24)13-17)22(30)27-23(14-26)9-11-32-12-10-23/h2-8,13H,9-12H2,1H3,(H,27,30)
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155n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342044
PNG
(4-Bromo-1-(3-bromophenyl)-N-(4-cyanotetrahydro-2H-...)
Show SMILES COc1ccc(cc1)-c1c(Br)c(nn1-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20Br2N4O3/c1-31-18-7-5-15(6-8-18)21-19(25)20(28-29(21)17-4-2-3-16(24)13-17)22(30)27-23(14-26)9-11-32-12-10-23/h2-8,13H,9-12H2,1H3,(H,27,30)
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175n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342043
PNG
(1-(3-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)10-12-30-13-11-23)27-28(19-9-5-8-18(24)14-19)21(16)17-6-3-2-4-7-17/h2-9,14H,10-13H2,1H3,(H,26,29)
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226n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342040
PNG
(1-(3-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)10-12-32-13-11-24)28-29(19-5-3-4-18(25)14-19)22(16)17-6-8-20(31-2)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,27,30)
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234n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342045
PNG
(1-(4-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccc(Br)cc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-9-7-18(24)8-10-19)21(16)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,26,29)
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259n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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279n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342046
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Brc1ccccc1-n1nc(cc1-c1ccccc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C22H19BrN4O2/c23-17-8-4-5-9-19(17)27-20(16-6-2-1-3-7-16)14-18(26-27)21(28)25-22(15-24)10-12-29-13-11-22/h1-9,14H,10-13H2,(H,25,28)
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297n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342044
PNG
(4-Bromo-1-(3-bromophenyl)-N-(4-cyanotetrahydro-2H-...)
Show SMILES COc1ccc(cc1)-c1c(Br)c(nn1-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20Br2N4O3/c1-31-18-7-5-15(6-8-18)21-19(25)20(28-29(21)17-4-2-3-16(24)13-17)22(30)27-23(14-26)9-11-32-12-10-23/h2-8,13H,9-12H2,1H3,(H,27,30)
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356n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342048
PNG
(CHEMBL1765673 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1F)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21FN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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394n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342045
PNG
(1-(4-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccc(Br)cc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-9-7-18(24)8-10-19)21(16)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,26,29)
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420n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342051
PNG
(1-(2-Chlorophenyl)-N-(4-cyanotetrahydro-2H-pyran-4...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Cl)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21ClN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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436n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342050
PNG
(1-(2-Bromophenyl)-4-cyano-N-(4-cyanotetrahydro-2H-...)
Show SMILES Brc1ccccc1-n1nc(C(=O)NC2(CCOCC2)C#N)c(C#N)c1-c1ccccc1
Show InChI InChI=1S/C23H18BrN5O2/c24-18-8-4-5-9-19(18)29-21(16-6-2-1-3-7-16)17(14-25)20(28-29)22(30)27-23(15-26)10-12-31-13-11-23/h1-9H,10-13H2,(H,27,30)
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437n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342039
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccc(F)cc1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20BrFN4O2/c1-15-20(22(30)27-23(14-26)10-12-31-13-11-23)28-29(19-5-3-2-4-18(19)24)21(15)16-6-8-17(25)9-7-16/h2-9H,10-13H2,1H3,(H,27,30)
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492n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342049
PNG
(CHEMBL1765681 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1-c1ccccc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C29H26N4O2/c1-21-26(28(34)31-29(20-30)16-18-35-19-17-29)32-33(27(21)23-12-6-3-7-13-23)25-15-9-8-14-24(25)22-10-4-2-5-11-22/h2-15H,16-19H2,1H3,(H,31,34)
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500n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342053
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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576n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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597n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342045
PNG
(1-(4-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccc(Br)cc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-9-7-18(24)8-10-19)21(16)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,26,29)
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655n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342040
PNG
(1-(3-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)10-12-32-13-11-24)28-29(19-5-3-4-18(25)14-19)22(16)17-6-8-20(31-2)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,27,30)
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680n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342055
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1cccc(F)c1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20BrFN4O2/c1-15-20(22(30)27-23(14-26)9-11-31-12-10-23)28-29(19-8-3-2-7-18(19)24)21(15)16-5-4-6-17(25)13-16/h2-8,13H,9-12H2,1H3,(H,27,30)
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693n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342054
PNG
(CHEMBL1765680 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1I)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21IN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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762n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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798n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342052
PNG
(1-(2-Chlorophenyl)-N-(4-cyanotetrahydro-2H-pyran-4...)
Show SMILES CN(C(=O)c1nn(c(c1C)-c1ccccc1)-c1ccccc1Cl)C1(CCOCC1)C#N
Show InChI InChI=1S/C24H23ClN4O2/c1-17-21(23(30)28(2)24(16-26)12-14-31-15-13-24)27-29(20-11-7-6-10-19(20)25)22(17)18-8-4-3-5-9-18/h3-11H,12-15H2,1-2H3
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880n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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927n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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1.13E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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1.89E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342047
PNG
(4-Cyano-N-(4-cyanotetrahydro-2H-pyran-4-yl)-1-(2-i...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H20IN5O3/c1-32-17-8-6-16(7-9-17)22-18(14-26)21(29-30(22)20-5-3-2-4-19(20)25)23(31)28-24(15-27)10-12-33-13-11-24/h2-9H,10-13H2,1H3,(H,28,31)
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1.92E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342048
PNG
(CHEMBL1765673 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1F)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21FN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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2.18E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342047
PNG
(4-Cyano-N-(4-cyanotetrahydro-2H-pyran-4-yl)-1-(2-i...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H20IN5O3/c1-32-17-8-6-16(7-9-17)22-18(14-26)21(29-30(22)20-5-3-2-4-19(20)25)23(31)28-24(15-27)10-12-33-13-11-24/h2-9H,10-13H2,1H3,(H,28,31)
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2.37E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342042
PNG
(CHEMBL1765682 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1F)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23FN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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2.46E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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2.75E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342049
PNG
(CHEMBL1765681 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1-c1ccccc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C29H26N4O2/c1-21-26(28(34)31-29(20-30)16-18-35-19-17-29)32-33(27(21)23-12-6-3-7-13-23)25-15-9-8-14-24(25)22-10-4-2-5-11-22/h2-15H,16-19H2,1H3,(H,31,34)
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2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342046
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Brc1ccccc1-n1nc(cc1-c1ccccc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C22H19BrN4O2/c23-17-8-4-5-9-19(17)27-20(16-6-2-1-3-7-16)14-18(26-27)21(28)25-22(15-24)10-12-29-13-11-22/h1-9,14H,10-13H2,(H,25,28)
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3.11E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50342050
PNG
(1-(2-Bromophenyl)-4-cyano-N-(4-cyanotetrahydro-2H-...)
Show SMILES Brc1ccccc1-n1nc(C(=O)NC2(CCOCC2)C#N)c(C#N)c1-c1ccccc1
Show InChI InChI=1S/C23H18BrN5O2/c24-18-8-4-5-9-19(18)29-21(16-6-2-1-3-7-16)17(14-25)20(28-29)22(30)27-23(15-26)10-12-31-13-11-23/h1-9H,10-13H2,(H,27,30)
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3.69E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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6.28E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342048
PNG
(CHEMBL1765673 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1F)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21FN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342051
PNG
(1-(2-Chlorophenyl)-N-(4-cyanotetrahydro-2H-pyran-4...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Cl)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21ClN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342041
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-4-methyl-5...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C24H23BrN4O/c1-17-21(23(30)27-24(16-26)14-8-3-9-15-24)28-29(20-13-7-6-12-19(20)25)22(17)18-10-4-2-5-11-18/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342054
PNG
(CHEMBL1765680 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1I)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21IN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342055
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1cccc(F)c1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20BrFN4O2/c1-15-20(22(30)27-23(14-26)9-11-31-12-10-23)28-29(19-8-3-2-7-18(19)24)21(15)16-5-4-6-17(25)13-16/h2-8,13H,9-12H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342050
PNG
(1-(2-Bromophenyl)-4-cyano-N-(4-cyanotetrahydro-2H-...)
Show SMILES Brc1ccccc1-n1nc(C(=O)NC2(CCOCC2)C#N)c(C#N)c1-c1ccccc1
Show InChI InChI=1S/C23H18BrN5O2/c24-18-8-4-5-9-19(18)29-21(16-6-2-1-3-7-16)17(14-25)20(28-29)22(30)27-23(15-26)10-12-31-13-11-23/h1-9H,10-13H2,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342049
PNG
(CHEMBL1765681 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1-c1ccccc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C29H26N4O2/c1-21-26(28(34)31-29(20-30)16-18-35-19-17-29)32-33(27(21)23-12-6-3-7-13-23)25-15-9-8-14-24(25)22-10-4-2-5-11-22/h2-15H,16-19H2,1H3,(H,31,34)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342055
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1cccc(F)c1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20BrFN4O2/c1-15-20(22(30)27-23(14-26)9-11-31-12-10-23)28-29(19-8-3-2-7-18(19)24)21(15)16-5-4-6-17(25)13-16/h2-8,13H,9-12H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to opamine D5 receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342041
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-4-methyl-5...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C24H23BrN4O/c1-17-21(23(30)27-24(16-26)14-8-3-9-15-24)28-29(20-13-7-6-12-19(20)25)22(17)18-10-4-2-5-11-18/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to opamine D5 receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342053
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342047
PNG
(4-Cyano-N-(4-cyanotetrahydro-2H-pyran-4-yl)-1-(2-i...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H20IN5O3/c1-32-17-8-6-16(7-9-17)22-18(14-26)21(29-30(22)20-5-3-2-4-19(20)25)23(31)28-24(15-27)10-12-33-13-11-24/h2-9H,10-13H2,1H3,(H,28,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342051
PNG
(1-(2-Chlorophenyl)-N-(4-cyanotetrahydro-2H-pyran-4...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Cl)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21ClN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342052
PNG
(1-(2-Chlorophenyl)-N-(4-cyanotetrahydro-2H-pyran-4...)
Show SMILES CN(C(=O)c1nn(c(c1C)-c1ccccc1)-c1ccccc1Cl)C1(CCOCC1)C#N
Show InChI InChI=1S/C24H23ClN4O2/c1-17-21(23(30)28(2)24(16-26)12-14-31-15-13-24)27-29(20-11-7-6-10-19(20)25)22(17)18-8-4-3-5-9-18/h3-11H,12-15H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50342037
PNG
(1-(2-Bromophenyl)-N-(1-cyanocyclohexyl)-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCCCC1)C#N
Show InChI InChI=1S/C25H25BrN4O2/c1-17-22(24(31)28-25(16-27)14-6-3-7-15-25)29-30(21-9-5-4-8-20(21)26)23(17)18-10-12-19(32-2)13-11-18/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,28,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1D receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342052
PNG
(1-(2-Chlorophenyl)-N-(4-cyanotetrahydro-2H-pyran-4...)
Show SMILES CN(C(=O)c1nn(c(c1C)-c1ccccc1)-c1ccccc1Cl)C1(CCOCC1)C#N
Show InChI InChI=1S/C24H23ClN4O2/c1-17-21(23(30)28(2)24(16-26)12-14-31-15-13-24)27-29(20-11-7-6-10-19(20)25)22(17)18-8-4-3-5-9-18/h3-11H,12-15H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50342043
PNG
(1-(3-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1cccc(Br)c1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)10-12-30-13-11-23)27-28(19-9-5-8-18(24)14-19)21(16)17-6-3-2-4-7-17/h2-9,14H,10-13H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342039
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccc(F)cc1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H20BrFN4O2/c1-15-20(22(30)27-23(14-26)10-12-31-13-11-23)28-29(19-5-3-2-4-18(19)24)21(15)16-6-8-17(25)9-7-16/h2-9H,10-13H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342053
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342054
PNG
(CHEMBL1765680 | N-(4-Cyanotetrahydro-2H-pyran-4-yl...)
Show SMILES Cc1c(nn(c1-c1ccccc1)-c1ccccc1I)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C23H21IN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50342038
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES COc1ccc(cc1)-c1c(C)c(nn1-c1ccccc1Br)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C24H23BrN4O3/c1-16-21(23(30)27-24(15-26)11-13-32-14-12-24)28-29(20-6-4-3-5-19(20)25)22(16)17-7-9-18(31-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1D receptor by radioligand binding assay


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50342046
PNG
(1-(2-Bromophenyl)-N-(4-cyanotetrahydro-2H-pyran-4-...)
Show SMILES Brc1ccccc1-n1nc(cc1-c1ccccc1)C(=O)NC1(CCOCC1)C#N
Show InChI InChI=1S/C22H19BrN4O2/c23-17-8-4-5-9-19(17)27-20(16-6-2-1-3-7-16)14-18(26-27)21(28)25-22(15-24)10-12-29-13-11-22/h1-9,14H,10-13H2,(H,25,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50217216
PNG
(CHEMBL226591 | CHEMBL226642 | N-{(1S,2S)-2-(3-cyan...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB1 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50217216
PNG
(CHEMBL226591 | CHEMBL226642 | N-{(1S,2S)-2-(3-cyan...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1
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n/an/a 44n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from CB2 receptor


J Med Chem 54: 2961-70 (2011)


Article DOI: 10.1021/jm2000536
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%