Compound Detail

CHEMBL326466

Enter ChEMBL ID:

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

CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL326466
Phase	Preclinical
Structure Type	MOL
InChI Key	NWCPOGFPLUASJD-QUDVFMAMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

279.4

MW (Da)

4.53

ALogP

HBA

HBD

3.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H25N
MW	279.43
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	0.22

Activity Summary

IC50 9 meas. best 8.05

Ki 3 meas. best 8.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.64	8.64	2.3	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.05	8.05	9.0	3
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.6	7.6	25.0	3
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.6	7.6	25.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.12	7.12	76.0	3
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.82	6.82	152.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.3	nM	8.64	Displacement of [3H]-citalopram from Serotonin transporter	12951108
Sodium-dependent serotonin transporter	IC50	=	9.0	nM	8.05	In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-trit...	12951108
Sodium-dependent serotonin transporter	IC50	=	9.0	nM	8.05	Inhibitory concentration against serotonin transporter	16220969
Sodium-dependent serotonin transporter	IC50	=	9.0	nM	8.05	Inhibition of SERT (unknown origin) assessed as reduction of [3H]5-HT re-uptake	28731336
Sodium-dependent noradrenaline transporter	IC50	=	25.0	nM	7.6	In vitro inhibition of [3H]NE re-uptake into synaptosome	12951108
Sodium-dependent noradrenaline transporter	IC50	=	25.0	nM	7.6	Inhibition constant against norepinephrine transporter	16220969
Sodium-dependent noradrenaline transporter	IC50	=	25.0	nM	7.6	Inhibition of NET (unknown origin) assessed as reduction of [3H]-NE re-uptake	28731336
Sodium-dependent dopamine transporter	Ki	=	25.0	nM	7.6	Displacement of [3H]WIN-35428 from Dopamine transporter	12951108
Sodium-dependent dopamine transporter	IC50	=	76.0	nM	7.12	In vitro inhibition of DA re-uptake into synaptosome	12951108
Sodium-dependent dopamine transporter	IC50	=	76.0	nM	7.12	Inhibitory concentration against dopamine transporter	16220969
Sodium-dependent dopamine transporter	IC50	=	76.0	nM	7.12	Inhibition of DAT (unknown origin) assessed as reduction of [3H]-DA re-uptake	28731336
Sodium-dependent noradrenaline transporter	Ki	=	152.0	nM	6.82	Displacement of [3H]-Nisoxetine from norepinephrine transporter	12951108

Literature References

PubMed	DOI	Target Context	# Activities
12951108	10.1016/s0960-894x(03)00660-7	Sodium-dependent serotonin transporter	3
12951108	10.1016/s0960-894x(03)00660-7	Sodium-dependent dopamine transporter	3
12951108	10.1016/s0960-894x(03)00660-7	Sodium-dependent noradrenaline transporter	3
16220969	10.1021/jm058225d	Sodium-dependent serotonin transporter	1
16220969	10.1021/jm058225d	Sodium-dependent noradrenaline transporter	1
16220969	10.1021/jm058225d	Sodium-dependent dopamine transporter	1
28731336	10.1021/acs.jmedchem.6b01827	Sodium-dependent serotonin transporter	1
28731336	10.1021/acs.jmedchem.6b01827	Sodium-dependent noradrenaline transporter	1
28731336	10.1021/acs.jmedchem.6b01827	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine