Compound Detail

CHEMBL403363

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Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL403363
Phase	Preclinical
Structure Type	MOL
InChI Key	QMRGFFVBWTXOKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.4

MW (Da)

4.37

ALogP

HBA

HBD

25.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.89	7.89	13.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.83	5.83	1470.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.54	5.54	2880.0	1

Parameter	Value	Units	Species
CL	17.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	Ki	=	13.0	nM	7.89	Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfect...	18313294
Sodium-dependent serotonin transporter	Ki	=	1470.0	nM	5.83	Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells	18313294
Sodium-dependent dopamine transporter	Ki	=	2880.0	nM	5.54	Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells	18313294

PubMed	DOI	Target Context	# Activities
18313294	10.1016/j.bmcl.2008.02.036	No relevant target	2
18313294	10.1016/j.bmcl.2008.02.036	MDCK	2
18313294	10.1016/j.bmcl.2008.02.036	Sodium-dependent dopamine transporter	1
18313294	10.1016/j.bmcl.2008.02.036	Sodium-dependent noradrenaline transporter	1
18313294	10.1016/j.bmcl.2008.02.036	Sodium-dependent serotonin transporter	1
18313294	10.1016/j.bmcl.2008.02.036	Liver microsomes	1
18313294	10.1016/j.bmcl.2008.02.036	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine