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SMILES: C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1

InChI Key: InChIKey=MCDNCMGVHBZICR-SFHVURJKSA-N

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 9 hits for monomerid = 50427800   
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 2D6


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured af...

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Phospholipase D2


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of PLD2 (unknown origin) assessed as release of [methyl-3H] from [choline-methyl-3H] dipalmitoyl-phosphotidylcholine after 30 mins by liqu...

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of PLD1 (unknown origin) assessed as release of [methyl-3H] from [choline-methyl-3H] dipalmitoyl-phosphotidylcholine after 30 mins by liqu...

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Phospholipase D2


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition ...

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50427800
PNG
(CHEMBL2325485)
Show SMILES C[C@@H](CN1CCC2(CC1)N(CNC2=O)c1cccc(C)c1)NC(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 56: 2695-9 (2013)


Article DOI: 10.1021/jm301782e
BindingDB Entry DOI: 10.7270/Q2RJ4KT8
More data for this
Ligand-Target Pair