Compound Detail

CHEMBL497679

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CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(Cl)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497679
Phase	Preclinical
Structure Type	MOL
InChI Key	PQCPVVBGHDVKFV-ROUUACIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.8

MW (Da)

3.89

ALogP

HBA

HBD

30.5

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	8.05	8.05	9.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.0	7.0	100.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	9.0	nM	8.05	Inhibition of norepinephrine uptake at human NET expressed in HEK cells	18667309
Sodium-dependent serotonin transporter	IC50	=	100.0	nM	7.0	Inhibition of serotonin uptake at human SERT expressed in HEK cells	18667309
Sodium-dependent dopamine transporter	IC50	=	1400.0	nM	5.85	Inhibition of dopamine uptake at human DAT expressed in HEK cells	18667309

PubMed	DOI	Target Context	# Activities
18667309	10.1016/j.bmcl.2008.07.050	Sodium-dependent noradrenaline transporter	1
18667309	10.1016/j.bmcl.2008.07.050	Sodium-dependent serotonin transporter	1
18667309	10.1016/j.bmcl.2008.07.050	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine