Compound Detail

CHEMBL1173772

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CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1173772
Phase	Preclinical
Structure Type	MOL
InChI Key	LYDZRRKPDGFEON-JSGCOSHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

269.8

MW (Da)

2.66

ALogP

HBA

HBD

41.5

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H20ClNO2
MW	269.77
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	0.29

Activity Summary

IC50 14 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.72	7.54	19.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.64	7.165	23.0	2
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.75	5.675	1800.0	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	5.54	5.195	2900.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	5.37	5.31	4300.0	2
Nicotinic acetylcholine receptor alpha-1/beta-1 CHEMBL3885508	IC50	4.89	4.89	13000.0	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	4.85	4.85	14000.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	4.82	4.81	15000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	19.0	nM	7.72	Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepineph...	21319801
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine u...	21319801
Sodium-dependent noradrenaline transporter	IC50	=	43.4	nM	7.36	Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells...	20509659
Sodium-dependent dopamine transporter	IC50	=	204.0	nM	6.69	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after...	20509659
Sodium-dependent serotonin transporter	IC50	=	1800.0	nM	5.75	Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin...	21319801
Sodium-dependent serotonin transporter	IC50	=	2500.0	nM	5.6	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells aft...	20509659
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	2900.0	nM	5.54	Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse...	20509659
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	4300.0	nM	5.37	Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass...	20509659
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	5600.0	nM	5.25	Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhib...	21319801
Nicotinic acetylcholine receptor alpha-1/beta-1	IC50	=	13000.0	nM	4.89	Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhib...	21319801
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	14000.0	nM	4.85	Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE...	20509659
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	14000.0	nM	4.85	Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhib...	21319801
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	15000.0	nM	4.82	Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhib...	21319801
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	16000.0	nM	4.8	Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells asse...	20509659

Literature References

PubMed	DOI	Target Context	# Activities
20509659	10.1021/jm1003232	Mus musculus	6
21319801	10.1021/jm1014555	Mus musculus	5
20509659	10.1021/jm1003232	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
20509659	10.1021/jm1003232	Neuronal acetylcholine receptor; alpha4/beta4	2
20509659	10.1021/jm1003232	Neuronal acetylcholine receptor; alpha4/beta2	2
20509659	10.1021/jm1003232	Neuronal acetylcholine receptor; alpha3/beta4	2
20509659	10.1021/jm1003232	Sodium-dependent dopamine transporter	1
21319801	10.1021/jm1014555	Nicotinic acetylcholine receptor alpha-1/beta-1	1
21319801	10.1021/jm1014555	Neuronal acetylcholine receptor; alpha4/beta4	1
21319801	10.1021/jm1014555	Neuronal acetylcholine receptor; alpha4/beta2	1
21319801	10.1021/jm1014555	Neuronal acetylcholine receptor; alpha3/beta4	1
21319801	10.1021/jm1014555	Sodium-dependent serotonin transporter	1
21319801	10.1021/jm1014555	Sodium-dependent noradrenaline transporter	1
21319801	10.1021/jm1014555	Sodium-dependent dopamine transporter	1
20509659	10.1021/jm1003232	Sodium-dependent noradrenaline transporter	1
20509659	10.1021/jm1003232	Sodium-dependent serotonin transporter	1
20509659	10.1021/jm1003232	Unchecked	1

Data from ChEMBL 36 via Core Engine