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Compound Detail

CHEMBL1173354

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C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173354
Phase Preclinical
Structure Type MOL
InChI Key MFHSHFDIBPWOJA-TVQRCGJNSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

255.8
MW (Da)
2.27
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18ClNO2
MW 255.75
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.52

Activity Summary

IC50 7 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.54 6.54 285.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.08 6.08 830.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.34 5.34 4600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.29 5.29 5100.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.04 5.04 9200.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 4.72 4.72 19000.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 285.0 nM 6.54 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after... 20509659
Sodium-dependent noradrenaline transporter IC50 = 830.0 nM 6.08 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells... 20509659
Sodium-dependent serotonin transporter IC50 = 4600.0 nM 5.34 Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells aft... 20509659
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 5100.0 nM 5.29 Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass... 20509659
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 9200.0 nM 5.04 Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse... 20509659
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 19000.0 nM 4.72 Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE... 20509659
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 33000.0 nM 4.48 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
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 serotonin transporter 1
20509659 10.1021/jm1003232 Sodium-dependent noradrenaline transporter 1
20509659 10.1021/jm1003232 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine