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BDBM50026821 CHEMBL3331521::US9669035, B-1b

SMILES: CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12

InChI Key: InChIKey=JJQZDOKXARNTKH-UHFFFAOYSA-N

Data: 17 IC50

PDB links: 1 PDB ID matches this monomer.

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 17 hits for monomerid = 50026821   
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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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US Patent
n/an/a 4.10E+3n/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of in...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 2.14E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE11A4 expressed in Sf9 cells by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A1 expressed in Sf9 cells by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A1 expressed in Sf9 cells by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase B


(Homo sapiens (human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE3B by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Phosphodiesterase 1A (PDE1A)


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE1A by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 4.82E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of inf...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of in...


Citation and Details
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 7.40n/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of inf...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


ACS Med Chem Lett 5: 1049-53 (2014)

More data for this
Ligand-Target Pair