Compound Detail

CHEMBL566001

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566001
Phase	Preclinical
Structure Type	MOL
InChI Key	QYLKSFXBRALDIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

284.2

MW (Da)

3.41

ALogP

HBA

HBD

29.1

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H18BrNO
MW	284.20
Aromatic Rings	1
Heavy Atoms	16
NP-Likeness	-0.58

Activity Summary

IC50 9 meas. best 8.85

Ki 2 meas. best 5.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	8.85	8.85	1.4	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	8.12	8.12	7.6	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	7.89	7.89	13.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	7.64	7.64	23.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.16	6.025	689.0	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.72	5.72	1918.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.6	5.475	2520.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.59	5.59	2540.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.38	5.38	4170.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	1.4	nM	8.85	Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse...	20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	7.6	nM	8.12	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	=	23.0	nM	7.64	Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY...	20158204
Sodium-dependent dopamine transporter	IC50	=	689.0	nM	6.16	Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells	20158204
Sodium-dependent dopamine transporter	IC50	=	1295.0	nM	5.89	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells	19821577
Sodium-dependent dopamine transporter	Ki	=	1918.0	nM	5.72	Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells	19821577
Sodium-dependent serotonin transporter	IC50	=	2520.0	nM	5.6	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells	19821577
Sodium-dependent noradrenaline transporter	IC50	=	2540.0	nM	5.59	Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells	20158204
Sodium-dependent serotonin transporter	Ki	=	4170.0	nM	5.38	Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells	19821577
Sodium-dependent serotonin transporter	IC50	=	4508.0	nM	5.35	Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells	20158204

Literature References

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