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BDBM50258216 CHEMBL4105630

SMILES: [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H]

InChI Key: InChIKey=HARRKNSQXBRBGZ-GVKWWOCJSA-N

Data: 14 IC50  4 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 18 hits for monomerid = 50258216   
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 1A2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Kv channel-interacting protein 2/Potassium voltage-gated channel subfamily D member 3


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Kv4.3(unknown origin)/KChIP2.2 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Voltage-gated calcium channel


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Kv1.5 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of HCN2 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Kir2.1 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-1/beta-2/gamma-2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin)

Bioorg Med Chem Lett 27: 3207-3218 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.073
BindingDB Entry DOI: 10.7270/Q2MC92NR
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/delta


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA receptor alpha4beta2delta (unknown origin)

Bioorg Med Chem Lett 27: 3207-3218 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.073
BindingDB Entry DOI: 10.7270/Q2MC92NR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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n/an/an/an/a 299n/an/an/an/a



Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated i...

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Voltage-gated potassium channel beta subunit Mink/subunit Kv7.1


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of KCNQ1/minK (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-1/beta-2/gamma-2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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n/an/an/an/a 375n/an/an/an/a



Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-med...

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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KEGG

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n/an/a>3.00E+4n/an/an/an/an/an/a



Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair