Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL556025

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556025
Phase Preclinical
Structure Type MOL
InChI Key WSDLKTZBSNTKJA-QJHJCNPRSA-N
Parent Compound CHEMBL1196162
Active Moiety CHEMBL1196162
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

255.4
MW (Da)
3.07
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.89
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 C17H22ClNO
MW 291.82
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.21

Activity Summary

Kd 3 meas. best 7.32
Ki 3 meas. best 6.68
IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 7.32 7.32 48.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.68 6.68 210.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.0 6.0 990.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.81 5.81 1550.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 5.65 5.65 2250.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 4.92 4.92 12000.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Kd = 48.0 nM 7.32 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Sodium-dependent serotonin transporter Ki = 210.0 nM 6.68 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Norepinephrine transporter Ki = 990.0 nM 6.0 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent dopamine transporter Ki = 1550.0 nM 5.81 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 2250.0 nM 5.65 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Sodium-dependent dopamine transporter Kd = 12000.0 nM 4.92 Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... 9871604
Glutamate NMDA receptor IC50 = 47000.0 nM 4.33 Compound was evaluated for noncompetitive inhibition of N-methyl-D-aspartate (NM... 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