Compound Detail

CHEMBL1818441

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Clc1ccc([C@]23CCNCC2(Cn2ncc4ccccc42)C3)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818441
Phase	Preclinical
Structure Type	MOL
InChI Key	GRCVTMNCDBAKJY-GFOWMXPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.3

MW (Da)

4.66

ALogP

HBA

HBD

29.9

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	9.6	9.6	0.3	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.8	7.8	15.8	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.3	7.3	50.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	0.2512	nM	9.6	Displacement of [3H]citalopram from human recombinant SERT scintillation proximi...	21550808
Sodium-dependent dopamine transporter	Ki	=	15.85	nM	7.8	Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim...	21550808
Sodium-dependent noradrenaline transporter	Ki	=	50.12	nM	7.3	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