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BDBM30126 CHEMBL313041::phthalazinone, 19

SMILES: COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12

InChI Key: InChIKey=MRBFFQVXMIGKST-UHFFFAOYSA-N

Data: 9 KI  4 IC50  3 EC50

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 = 30126   
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
Phosphodiesterase 4D (PDE4D)


(Homo sapiens (Human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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PubMed
6.30 -11.5n/an/an/an/an/a8.034



Human BioMolecular Research Institute



Assay Description
The samples were assayed in a solution composed of PDE4, [3H]cAMP/cAMP, and test compounds. To convert AMP to adenosine, snake venom was added to eac...


J Med Chem 52: 1530-9 (2009)

More data for this
Ligand-Target Pair
cAMP-Specific 3',5'-cyclic phosphodiesterase 4B (PDE4B1)


(Homo sapiens (Human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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Article
PubMed
250 -9.27n/an/an/an/an/a8.034



Human BioMolecular Research Institute



Assay Description
The samples were assayed in a solution composed of PDE4, [3H]cAMP/cAMP, and test compounds. To convert AMP to adenosine, snake venom was added to eac...


J Med Chem 52: 1530-9 (2009)

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


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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PubMed
>1.00E+3>-8.43n/an/an/an/an/a8.034



Human BioMolecular Research Institute



Assay Description
The samples were assayed in a solution composed of PDE4, [3H]cAMP/cAMP, and test compounds. To convert AMP to adenosine, snake venom was added to eac...


J Med Chem 52: 1530-9 (2009)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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PubMed
>1.00E+5>-5.40n/an/a>1.00E+5n/an/a7.422



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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PubMed
>1.00E+5n/an/an/a>1.00E+5n/an/an/an/a



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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Article
PubMed
>1.00E+5>-5.40n/an/a>1.00E+5n/an/a7.422



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)

More data for this
Ligand-Target Pair
Phosphodiesterase 4D (PDE4D)


(Homo sapiens (Human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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Article
PubMed
n/an/a 213n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PDE4D2 by rapid fluorescence based assay


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
NCI pathway
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM30126
PNG
(CHEMBL313041 | phthalazinone, 19)
Show SMILES COc1ccc(cc1OC)C1=NNC(=O)C2CC=CCC12
Show InChI InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)

More data for this
Ligand-Target Pair