Compound Detail

CHEMBL393236

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Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL393236
Phase	Preclinical
Structure Type	MOL
InChI Key	BHMLFPOTZYRDKA-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.2

MW (Da)

3.40

ALogP

HBA

HBD

30.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Norepinephrine transporter CHEMBL304	Ki	9.08	9.08	0.8	1
Transporter CHEMBL6184	Ki	9.08	9.08	0.8	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.39	7.39	40.4	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	6.64	6.64	228.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Norepinephrine transporter	Ki	=	0.84	nM	9.08	Displacement of [3H]nisoxetine from NET in rat brain membranes	17095215
Transporter	Ki	=	0.84	nM	9.08	Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs ...	19640707
Sodium-dependent serotonin transporter	Ki	=	40.4	nM	7.39	Displacement of [3H]paroxetine from SERT in brain membranes	17095215
Sodium-dependent dopamine transporter	Ki	=	228.0	nM	6.64	Displacement of [3H]GBR from DAT in rat brain membranes	17095215

PubMed	DOI	Target Context	# Activities
17095215	10.1016/j.bmcl.2006.10.018	Unchecked	2
17095215	10.1016/j.bmcl.2006.10.018	Sodium-dependent dopamine transporter	1
17095215	10.1016/j.bmcl.2006.10.018	Norepinephrine transporter	1
17095215	10.1016/j.bmcl.2006.10.018	Sodium-dependent serotonin transporter	1
19640707	10.1016/j.bmcl.2009.07.064	Transporter	1

Data from ChEMBL 36 via Core Engine