Compound Detail

CHEMBL569465

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CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL569465
Phase	Preclinical
Structure Type	MOL
InChI Key	PREYWAJYVTVVPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.8

MW (Da)

4.08

ALogP

HBA

HBD

29.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.15

Ki 2 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	9.15	9.15	0.7	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	8.7	8.7	2.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	8.31	8.31	4.9	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	8.11	8.11	7.7	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.48	7.365	33.0	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.02	7.02	96.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.43	6.38	370.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.93	5.93	1171.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	0.7	nM	9.15	Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse...	20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	2.0	nM	8.7	Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu...	20158204
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	4.9	nM	8.31	Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY...	20158204
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	7.7	nM	8.11	Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY...	20158204
Sodium-dependent dopamine transporter	IC50	=	33.0	nM	7.48	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells	19821577
Sodium-dependent dopamine transporter	IC50	=	56.0	nM	7.25	Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells	20158204
Sodium-dependent dopamine transporter	Ki	=	96.0	nM	7.02	Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	IC50	=	370.0	nM	6.43	Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells	20158204
Sodium-dependent noradrenaline transporter	IC50	=	472.0	nM	6.33	Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	Ki	=	1171.0	nM	5.93	Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells	19821577

PubMed	DOI	Target Context	# Activities
19821577	10.1021/jm901189z	Rattus norvegicus	30
19821577	10.1021/jm901189z	Mus musculus	4
20158204	10.1021/jm9017465	Mus musculus	4
19821577	10.1021/jm901189z	Sodium-dependent noradrenaline transporter	2
19821577	10.1021/jm901189z	Sodium-dependent dopamine transporter	2
19821577	10.1021/jm901189z	Sodium-dependent serotonin transporter	2
20158204	10.1021/jm9017465	Neuronal acetylcholine receptor; alpha3/beta4	2
20158204	10.1021/jm9017465	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
20158204	10.1021/jm9017465	Neuronal acetylcholine receptor; alpha4/beta4	2
20158204	10.1021/jm9017465	Neuronal acetylcholine receptor; alpha4/beta2	2
20158204	10.1021/jm9017465	Sodium-dependent dopamine transporter	1
20158204	10.1021/jm9017465	Sodium-dependent noradrenaline transporter	1
20158204	10.1021/jm9017465	Sodium-dependent serotonin transporter	1
20158204	10.1021/jm9017465	Unchecked	1

Data from ChEMBL 36 via Core Engine