Compound Detail

CHEMBL1818469

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Clc1ccc([C@]23CCNC[C@@]2(Cn2cncn2)C3)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818469
Phase	Preclinical
Structure Type	MOL
InChI Key	YPIFSSZDJKDNEK-HUUCEWRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.2

MW (Da)

2.91

ALogP

HBA

HBD

42.7

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.4	8.4	4.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.0	7.0	100.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.7	6.7	199.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	3.981	nM	8.4	Displacement of [3H]citalopram from human recombinant SERT scintillation proximi...	21550808
Sodium-dependent noradrenaline transporter	Ki	=	100.0	nM	7.0	Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi...	21550808
Sodium-dependent dopamine transporter	Ki	=	199.53	nM	6.7	Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim...	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