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Compound Detail

CHEMBL543925

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

Basic Information

ChEMBL ID CHEMBL543925
Phase Preclinical
Structure Type MOL
InChI Key SFESMQNHNIKYIQ-CJRXIRLBSA-N
Parent Compound CHEMBL1192648
Active Moiety CHEMBL1192648
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.89
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28ClNO
MW 321.89
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.16

Activity Summary

Kd 3 meas. best 8.92
Ki 3 meas. best 8.59
IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 8.92 8.92 1.2 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.59 8.59 2.6 1
Norepinephrine transporter
CHEMBL304
 Ki 8.0 8.0 10.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 7.52 7.52 29.9 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.22 7.22 60.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 6.47 6.47 340.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Kd = 1.2 nM 8.92 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Sodium-dependent serotonin transporter Ki = 2.6 nM 8.59 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Norepinephrine transporter Ki = 10.0 nM 8.0 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 29.9 nM 7.52 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Sodium-dependent dopamine transporter Ki = 60.0 nM 7.22 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Sodium-dependent dopamine transporter Kd = 340.0 nM 6.47 Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... 9871604
Glutamate NMDA receptor IC50 = 21000.0 nM 4.68 Inhibition of N-methyl-D-aspartate (NMDA) Receptor, by the displacement of [3H]M... 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