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Compound Detail

CHEMBL542746

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

Basic Information

ChEMBL ID CHEMBL542746
Phase Preclinical
Structure Type MOL
InChI Key JGYZGTZUFGVWMT-YYLIZZNMSA-N
Parent Compound CHEMBL1191623
Active Moiety CHEMBL1191623
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
2.46
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.84
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 C15H18ClNO
MW 263.77
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.26

Activity Summary

Kd 3 meas. best 5.52
Ki 3 meas. best 5.56
IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.56 5.56 2730.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 5.52 5.52 3050.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.25 5.25 5600.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.24 5.24 5780.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.18 5.18 6600.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 4.9 4.9 12500.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2730.0 nM 5.56 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Sodium-dependent serotonin transporter Kd = 3050.0 nM 5.52 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Glutamate NMDA receptor IC50 = 5600.0 nM 5.25 Inhibition of N-methyl-D-aspartate (NMDA) Receptor, by the displacement of [3H]M... 9871604
Norepinephrine transporter Ki = 5780.0 nM 5.24 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent dopamine transporter Ki = 6600.0 nM 5.18 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 12500.0 nM 4.9 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Sodium-dependent dopamine transporter Kd = 24000.0 nM 4.62 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