Compound Detail

CHEMBL596989

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COC2CCCC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596989
Phase	Preclinical
Structure Type	MOL
InChI Key	ONSLZFSSJGOMSK-CPUCHLNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.3

MW (Da)

4.04

ALogP

HBA

HBD

21.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.1	8.1	7.9	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.9	7.9	12.6	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	7.943	nM	8.1	Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v...	20170186
Sodium-dependent noradrenaline transporter	Ki	=	12.59	nM	7.9	Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi...	20170186
Sodium-dependent dopamine transporter	Ki	=	100.0	nM	7.0	Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir...	20170186

PubMed	DOI	Target Context	# Activities
20170186	10.1021/jm901818u	Sodium-dependent dopamine transporter	1
20170186	10.1021/jm901818u	Sodium-dependent noradrenaline transporter	1
20170186	10.1021/jm901818u	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine