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Compound Detail

CHEMBL566830

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CC(C(=O)c1cccc(Cl)c1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566830
Phase Preclinical
Structure Type MOL
InChI Key UYZAXUWVJGHEFL-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

211.7
MW (Da)
2.47
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14ClNO
MW 211.69
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 7.48
Ki 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 7.48 7.48 33.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 7.43 7.43 37.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.9 5.86 1260.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.81 5.785 1534.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.51 5.51 3090.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.38 5.38 4133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 33.0 nM 7.48 Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY... 20158204
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 37.0 nM 7.43 Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse... 20158204
Sodium-dependent noradrenaline transporter IC50 = 1260.0 nM 5.9 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells 19821577
Sodium-dependent noradrenaline transporter IC50 = 1520.0 nM 5.82 Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells 20158204
Sodium-dependent dopamine transporter IC50 = 1534.0 nM 5.81 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells 19821577
Sodium-dependent dopamine transporter IC50 = 1750.0 nM 5.76 Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells 20158204
Sodium-dependent noradrenaline transporter Ki = 3090.0 nM 5.51 Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells 19821577
Sodium-dependent dopamine transporter Ki = 4133.0 nM 5.38 Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells 19821577

Literature References

PubMed DOI Target Context # Activities
19821577 10.1021/jm901189z Rattus norvegicus 18
19821577 10.1021/jm901189z Mus musculus 4
20158204 10.1021/jm9017465 Mus musculus 4
19821577 10.1021/jm901189z Sodium-dependent noradrenaline transporter 2
19821577 10.1021/jm901189z Sodium-dependent dopamine transporter 2
19821577 10.1021/jm901189z Sodium-dependent serotonin transporter 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha4/beta4 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha3/beta4 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha4/beta2 2
20158204 10.1021/jm9017465 Acetylcholine receptor; alpha1/beta1/delta/gamma 2
20158204 10.1021/jm9017465 Sodium-dependent noradrenaline transporter 1
20158204 10.1021/jm9017465 Sodium-dependent dopamine transporter 1
20158204 10.1021/jm9017465 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine