Compound Detail

CHEMBL1172929

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1172929
Phase	Preclinical
Structure Type	MOL
InChI Key	RCOBKSKAZMVBHT-RNCFNFMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

255.8

MW (Da)

2.27

ALogP

HBA

HBD

41.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C13H18ClNO2
MW	255.75
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	0.27

Activity Summary

IC50 12 meas. best 6.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.62	6.27	241.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.2	6.0	630.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	5.8	5.38	1600.0	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	5.48	5.125	3300.0	2
Nicotinic acetylcholine receptor alpha-1/beta-1 CHEMBL3885508	IC50	5.03	5.03	9400.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	IC50	4.92	4.72	12000.0	2
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	IC50	4.55	4.55	28000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	241.0	nM	6.62	Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells...	20509659
Sodium-dependent dopamine transporter	IC50	=	630.0	nM	6.2	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after...	20509659
Sodium-dependent noradrenaline transporter	IC50	=	1200.0	nM	5.92	Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepineph...	21319801
Sodium-dependent dopamine transporter	IC50	=	1600.0	nM	5.8	Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine u...	21319801
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	1600.0	nM	5.8	Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhib...	21319801
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	3300.0	nM	5.48	Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse...	20509659
Nicotinic acetylcholine receptor alpha-1/beta-1	IC50	=	9400.0	nM	5.03	Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhib...	21319801
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	11000.0	nM	4.96	Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass...	20509659
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	12000.0	nM	4.92	Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhib...	21319801
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	17000.0	nM	4.77	Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhib...	21319801
Acetylcholine receptor; alpha1/beta1/delta/gamma	IC50	=	28000.0	nM	4.55	Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE...	20509659
Neuronal acetylcholine receptor; alpha4/beta4	IC50	=	30000.0	nM	4.52	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	Unchecked	2
-	10.6019/CHEMBL3301361	No relevant target	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 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	Neuronal acetylcholine receptor; alpha3/beta4	1
20509659	10.1021/jm1003232	Neuronal acetylcholine receptor; alpha4/beta2	1
20509659	10.1021/jm1003232	Neuronal acetylcholine receptor; alpha4/beta4	1
20509659	10.1021/jm1003232	Acetylcholine receptor; alpha1/beta1/delta/gamma	1

Data from ChEMBL 36 via Core Engine