Compound Detail

CHEMBL1096495

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CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1096495
Phase	Preclinical
Structure Type	MOL
InChI Key	GRUIIAQNNWQJPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.9

MW (Da)

3.37

ALogP

HBA

HBD

26.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.25	7.25	56.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.61	6.61	247.0	1

Parameter	Value	Units	Species
T1/2	0.01667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	56.0	nM	7.25	Inhibition of human NET transfected in MDCK-Net6 cells	20378347
Sodium-dependent dopamine transporter	IC50	=	247.0	nM	6.61	Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes	20378347

PubMed	DOI	Target Context	# Activities
20378347	10.1016/j.bmcl.2010.03.059	Rattus norvegicus	4
20378347	10.1016/j.bmcl.2010.03.059	Sodium-dependent noradrenaline transporter	1
20378347	10.1016/j.bmcl.2010.03.059	Sodium-dependent serotonin transporter	1
20378347	10.1016/j.bmcl.2010.03.059	Sodium-dependent dopamine transporter	1
20378347	10.1016/j.bmcl.2010.03.059	ADMET	1

Data from ChEMBL 36 via Core Engine