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Compound Detail

CHEMBL539050

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CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539050
Phase Preclinical
Structure Type MOL
InChI Key KCLIFHPTVWHVGF-GUTACTQSSA-N
Parent Compound CHEMBL1189597
Active Moiety CHEMBL1189597
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
4.22
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClNO
MW 341.88
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.17

Activity Summary

Kd 3 meas. best 8.25
Ki 3 meas. best 8.39
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.39 8.39 4.1 1
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 8.25 8.25 5.6 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.92 7.92 12.0 1
Norepinephrine transporter
CHEMBL304
 Ki 7.82 7.82 15.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 7.36 7.36 44.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 4.1 nM 8.39 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Sodium-dependent serotonin transporter Kd = 5.59 nM 8.25 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Sodium-dependent dopamine transporter Ki = 12.0 nM 7.92 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Norepinephrine transporter Ki = 15.0 nM 7.82 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 44.0 nM 7.36 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Sodium-dependent dopamine transporter Kd = 70.0 nM 7.16 Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... 9871604

Literature References

PubMed DOI Target Context # Activities
9871604 10.1016/s0960-894x(98)00062-6 Sodium-dependent serotonin transporter 2
9871604 10.1016/s0960-894x(98)00062-6 Sodium-dependent dopamine transporter 2
9871604 10.1016/s0960-894x(98)00062-6 Sodium-dependent noradrenaline transporter 1
9871604 10.1016/s0960-894x(98)00062-6 Glutamate NMDA receptor 1
9871604 10.1016/s0960-894x(98)00062-6 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine