Compound Detail

CHEMBL206404

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CNC(=O)c1cccc2c1[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL206404
Phase	Preclinical
Structure Type	MOL
InChI Key	TUDVVMCZTNBXMS-SJCJKPOMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.3

MW (Da)

4.54

ALogP

HBA

HBD

41.1

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.51	7.51	31.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.38	6.38	420.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	31.0	nM	7.51	Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE...	16314097
Sodium-dependent dopamine transporter	IC50	=	420.0	nM	6.38	Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK2...	16314097
Sodium-dependent noradrenaline transporter	IC50	=	1500.0	nM	5.82	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