Compound Detail

CHEMBL566000

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CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566000
Phase	Preclinical
Structure Type	MOL
InChI Key	IELBAACIVCODPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

239.8

MW (Da)

3.30

ALogP

HBA

HBD

29.1

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.62

Ki 1 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	8.62	8.62	2.4	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	7.85	7.85	14.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	7.75	7.75	18.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	7.48	7.48	33.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.96	5.795	1090.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.68	5.68	2070.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.66	5.66	2195.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	2.4	nM	8.62	Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse...	20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	14.0	nM	7.85	Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu...	20158204
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	18.0	nM	7.75	Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY...	20158204
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	33.0	nM	7.48	Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY...	20158204
Sodium-dependent dopamine transporter	IC50	=	1090.0	nM	5.96	Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells	20158204
Sodium-dependent noradrenaline transporter	IC50	=	2070.0	nM	5.68	Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells	20158204
Sodium-dependent dopamine transporter	Ki	=	2195.0	nM	5.66	Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells	19821577
Sodium-dependent dopamine transporter	IC50	=	2319.0	nM	5.63	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells	19821577
Sodium-dependent serotonin transporter	IC50	=	9800.0	nM	5.01	Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells	20158204

PubMed	DOI	Target Context	# Activities
19821577	10.1021/jm901189z	Rattus norvegicus	9
20158204	10.1021/jm9017465	Mus musculus	4
19821577	10.1021/jm901189z	Sodium-dependent dopamine transporter	2
19821577	10.1021/jm901189z	Sodium-dependent noradrenaline 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
19821577	10.1021/jm901189z	Mus musculus	1
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

Data from ChEMBL 36 via Core Engine