Compound Detail

CHEMBL543688

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CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL543688
Phase	Preclinical
Structure Type	MOL
InChI Key	YSBSWMCGYNESAQ-RVFRADKHSA-N
Parent Compound	CHEMBL1192451
Active Moiety	CHEMBL1192451

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.2

MW (Da)

4.80

ALogP

HBA

HBD

21.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.96	8.96	1.1	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.94	7.94	11.6	1
Norepinephrine transporter CHEMBL304	Ki	7.82	7.82	15.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	1.1	nM	8.96	Binding affinity for serotonin transporter labeled with [125 I]RTI-55	11123996
Sodium-dependent dopamine transporter	Ki	=	11.6	nM	7.94	Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55	11123996
Norepinephrine transporter	Ki	=	15.0	nM	7.82	Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetin...	11123996

PubMed	DOI	Target Context	# Activities
11123996	10.1021/jm000329v	Sodium-dependent dopamine transporter	1
11123996	10.1021/jm000329v	Sodium-dependent serotonin transporter	1
11123996	10.1021/jm000329v	Norepinephrine transporter	1

Data from ChEMBL 36 via Core Engine