Compound Detail

CHEMBL381754

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381754
Phase	Preclinical
Structure Type	MOL
InChI Key	FHRNDZQBSORXCR-LIRRHRJNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.4

MW (Da)

3.45

ALogP

HBA

HBD

78.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.3	8.3	5.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.0	7.0	100.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.27	6.27	540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	5.0	nM	8.3	Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE...	16314097
Sodium-dependent dopamine transporter	IC50	=	100.0	nM	7.0	Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK2...	16314097
Sodium-dependent noradrenaline transporter	IC50	=	540.0	nM	6.27	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