Compound Detail

CHEMBL565396

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CC(NC(C)(C)C)C(=O)c1cccc(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL565396
Phase	Preclinical
Structure Type	MOL
InChI Key	GIDJZDYNVHMFAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.2

MW (Da)

3.41

ALogP

HBA

HBD

29.1

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.89

Ki 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	8.89	8.89	1.3	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	8.0	8.0	10.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	7.89	7.89	13.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	7.82	7.82	15.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.29	6.155	511.0	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.38	5.38	4200.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.25	5.22	5600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	1.3	nM	8.89	Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse...	20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	10.0	nM	8.0	Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu...	20158204
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	13.0	nM	7.89	Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY...	20158204
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	15.0	nM	7.82	Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY...	20158204
Sodium-dependent dopamine transporter	IC50	=	511.0	nM	6.29	Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells	20158204
Sodium-dependent dopamine transporter	IC50	=	950.0	nM	6.02	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells	19821577
Sodium-dependent dopamine transporter	Ki	=	4200.0	nM	5.38	Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	IC50	=	5600.0	nM	5.25	Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells	20158204
Sodium-dependent noradrenaline transporter	IC50	=	6500.0	nM	5.19	Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells	19821577

PubMed	DOI	Target Context	# Activities
19821577	10.1021/jm901189z	Rattus norvegicus	34
19821577	10.1021/jm901189z	Mus musculus	4
20158204	10.1021/jm9017465	Mus musculus	4
19821577	10.1021/jm901189z	Sodium-dependent dopamine transporter	2
19821577	10.1021/jm901189z	Sodium-dependent serotonin transporter	2
19821577	10.1021/jm901189z	Sodium-dependent noradrenaline 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

Data from ChEMBL 36 via Core Engine