Compound Detail

CHEMBL1818454

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Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818454
Phase	Preclinical
Structure Type	MOL
InChI Key	FYXXTOJUMHTXEW-QZTJIDSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.3

MW (Da)

4.13

ALogP

HBA

HBD

29.9

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	9.4	9.4	0.4	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	8.8	8.8	1.6	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.2	8.2	6.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	0.3981	nM	9.4	Displacement of [3H]citalopram from human recombinant SERT scintillation proximi...	21550808
Sodium-dependent noradrenaline transporter	Ki	=	1.585	nM	8.8	Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi...	21550808
Sodium-dependent dopamine transporter	Ki	=	6.31	nM	8.2	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