Compound Detail

CHEMBL508678

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NCC1CCC(CCc2cccnc2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL508678
Phase	Preclinical
Structure Type	MOL
InChI Key	LCUQDUYHYRSPMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

206.3

MW (Da)

1.52

ALogP

HBA

HBD

48.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 5.34

IC50 1 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.57	5.57	2721.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.34	5.34	4546.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.07	5.07	8517.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	2721.0	nM	5.57	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells	19201198
Sodium-dependent serotonin transporter	Ki	=	4546.0	nM	5.34	Displacement of [125I]RTI55 from human SERT expressed in HEK cells	19201198
Sodium-dependent noradrenaline transporter	Ki	=	8517.0	nM	5.07	Displacement of [125I]RTI55 from human NET expressed in HEK cells	19201198

PubMed	DOI	Target Context	# Activities
19201198	10.1016/j.bmc.2009.01.023	Sodium-dependent dopamine transporter	2
19201198	10.1016/j.bmc.2009.01.023	Sodium-dependent serotonin transporter	2
19201198	10.1016/j.bmc.2009.01.023	Sodium-dependent noradrenaline transporter	2

Data from ChEMBL 36 via Core Engine