Compound Detail

CHEMBL1818450

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Cc1ncoc1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818450
Phase	Preclinical
Structure Type	MOL
InChI Key	GTRIRKWLHVGYGS-IAGOWNOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.2

MW (Da)

4.15

ALogP

HBA

HBD

38.1

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.5	8.5	3.2	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.9	7.9	12.6	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.6	7.6	25.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	3.162	nM	8.5	Displacement of [3H]citalopram from human recombinant SERT scintillation proximi...	21550808
Sodium-dependent dopamine transporter	Ki	=	12.59	nM	7.9	Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim...	21550808
Sodium-dependent noradrenaline transporter	Ki	=	25.12	nM	7.6	Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi...	21550808

PubMed	DOI	Target Context	# Activities
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

Data from ChEMBL 36 via Core Engine