Compound Detail

CHEMBL1173532

GSK1360707

Phase I

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Phase I

COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1173532
Name	GSK1360707
Phase	Phase I
Structure Type	MOL
InChI Key	ICXJGCSEMJXNQF-ZIAGYGMSSA-N

Known Names

1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (enantiomeric mix) Gsk1360707

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

286.2

MW (Da)

3.26

ALogP

HBA

HBD

21.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Extended Properties

Molecular Formula	C14H17Cl2NO
MW	286.20
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	0.67

Indications

Depressive Disorder

Activity Summary

Ki 24 meas. best 9.2

IC50 21 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	9.2	8.8467	0.6	6
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.9	8.9	1.3	1
Sodium-dependent noradrenaline transporter CHEMBL2370	Ki	8.8	8.8	1.6	1
Sodium-dependent serotonin transporter CHEMBL4642	Ki	8.8	8.8	1.6	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	8.7	8.395	2.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	8.7	8.4	2.0	2
Transporter CHEMBL6184	Ki	8.6	8.6	2.5	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.4	8.22	4.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	8.1	7.8367	7.9	6
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.0	8.0	10.0	1
Sodium-dependent dopamine transporter CHEMBL2799	Ki	8.0	8.0	10.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.0	7.7533	10.0	6
Cytochrome P450 2D6 CHEMBL289	IC50	5.52	5.52	3000.0	3
Cytochrome P450 1A2 CHEMBL3356	IC50	5.0	5.0	10000.0	3
Cytochrome P450 2C9 CHEMBL3397	IC50	5.0	5.0	10000.0	3
Cytochrome P450 3A4 CHEMBL340	IC50	5.0	5.0	10000.0	3
Cytochrome P450 2C19 CHEMBL3622	IC50	5.0	5.0	10000.0	3

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	1.8	mL.min-1.g-1	Rattus norvegicus
CL	1.4	mL.min-1.g-1	Homo sapiens
CL	1.8	mL.min-1.g-1	Rattus norvegicus
CL	1.4	mL.min-1.g-1	Homo sapiens
CL	48.0	ml/min	Rattus norvegicus
F	54.0	%	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus
Vd	5.8	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	0.631	nM	9.2	Binding affinity to human SERT	28731336
Sodium-dependent serotonin transporter	Ki	=	0.631	nM	9.2	Displacement of [3H]citalopram from human recombinant SERT scintillation proximi...	21550808
Sodium-dependent serotonin transporter	Ki	=	0.631	nM	9.2	Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in...	20527970
Sodium-dependent serotonin transporter	Ki	=	1.047	nM	8.98	Displacement of [3H]citalopram from human recombinant SERT by SPA	20527970
Sodium-dependent serotonin transporter	Ki	=	1.259	nM	8.9	Displacement of [3H]-citalopram from SERT in rat cortex after 2 hrs by liquid sc...	20527970
Sodium-dependent noradrenaline transporter	Ki	=	1.585	nM	8.8	Displacement of [3H]nisoxetine from NET in mouse brain	20527970
Sodium-dependent serotonin transporter	Ki	=	1.585	nM	8.8	Displacement of [3H]-citalopram from SERT in mouse cortex after 2 hrs by liquid ...	20527970
Sodium-dependent serotonin transporter	Ki	=	1.585	nM	8.8	Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in...	20527970
Sodium-dependent noradrenaline transporter	IC50	=	1.995	nM	8.7	Inhibition of [3H]noradrenalin reuptake at human NET expressed in pig LLCPK cell...	20527970
Sodium-dependent dopamine transporter	IC50	=	1.995	nM	8.7	Inhibition of [3H]dopamine reuptake at human DAT expressed in pig LLCPK cells af...	20527970
Transporter	Ki	=	2.512	nM	8.6	Displacement of [3H]nisoxetine from NET in rat hippocampus after 2 hrs by liquid...	20527970
Sodium-dependent serotonin transporter	IC50	=	3.981	nM	8.4	Inhibition of [3H]serotonin reuptake at human SERT expressed in pig LLCPK cells ...	20527970
Sodium-dependent dopamine transporter	IC50	=	8.0	nM	8.1	Binding affinity to DAT (unknown origin)	28731336
Sodium-dependent noradrenaline transporter	Ki	=	7.943	nM	8.1	Binding affinity to human NET	28731336
Sodium-dependent noradrenaline transporter	Ki	=	7.943	nM	8.1	Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi...	21550808
Sodium-dependent noradrenaline transporter	Ki	=	7.943	nM	8.1	Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in ...	20527970
Sodium-dependent noradrenaline transporter	IC50	=	8.1	nM	8.09	Binding affinity to NET (unknown origin)	28731336
Sodium-dependent serotonin transporter	IC50	=	9.2	nM	8.04	Binding affinity to SERT (unknown origin)	28731336
Sodium-dependent dopamine transporter	Ki	=	10.0	nM	8.0	Displacement of [3H]WIN-35428 from DAT in rat striatum after 2 hrs by liquid sci...	20527970
Sodium-dependent dopamine transporter	Ki	=	10.0	nM	8.0	Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in p...	20527970

Literature References

PubMed	DOI	Target Context	# Activities
20527970	10.1021/jm100481d	Rattus norvegicus	21
20527970	10.1021/jm100481d	Sodium-dependent serotonin transporter	7
20527970	10.1021/jm100481d	Sodium-dependent dopamine transporter	7
20527970	10.1021/jm100481d	Sodium-dependent noradrenaline transporter	6
20527970	10.1021/jm100481d	Liver microsomes	4
20527970	10.1021/jm100481d	Cytochrome P450 2D6	3
20527970	10.1021/jm100481d	Cytochrome P450 3A4	3
20527970	10.1021/jm100481d	Cytochrome P450 2C19	3
20527970	10.1021/jm100481d	Cytochrome P450 2C9	3
20527970	10.1021/jm100481d	Cytochrome P450 1A2	3
28731336	10.1021/acs.jmedchem.6b01827	Sodium-dependent dopamine transporter	2
28731336	10.1021/acs.jmedchem.6b01827	Sodium-dependent noradrenaline transporter	2
28731336	10.1021/acs.jmedchem.6b01827	Sodium-dependent serotonin transporter	2
20527970	10.1021/jm100481d	Mus musculus	2
21550808	10.1016/j.bmc.2011.04.032	Sodium-dependent serotonin transporter	1
21550808	10.1016/j.bmc.2011.04.032	Sodium-dependent noradrenaline transporter	1
21550808	10.1016/j.bmc.2011.04.032	Sodium-dependent dopamine transporter	1
20527970	10.1021/jm100481d	ADMET	1
20527970	10.1021/jm100481d	Transporter	1

Data from ChEMBL 36 via Core Engine