Compound Detail

CHEMBL203236

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CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N(C)C)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203236
Phase	Preclinical
Structure Type	MOL
InChI Key	UYRXAUJWAVZHMT-LIRRHRJNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

4.43

ALogP

HBA

HBD

49.4

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.16	7.16	70.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.82	5.82	1500.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	70.0	nM	7.16	Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE...	16314097
Sodium-dependent dopamine transporter	IC50	=	1500.0	nM	5.82	Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK2...	16314097
Sodium-dependent noradrenaline transporter	IC50	=	2700.0	nM	5.57	Inhibition of noradrenaline re-uptake at human noradrenaline transporter express...	16314097

PubMed	DOI	Target Context	# Activities
16314097	10.1016/j.bmcl.2005.11.031	Sodium-dependent serotonin transporter	1
16314097	10.1016/j.bmcl.2005.11.031	Sodium-dependent dopamine transporter	1
16314097	10.1016/j.bmcl.2005.11.031	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine