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

CHEMBL545557

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

Basic Information

ChEMBL ID CHEMBL545557
Phase Preclinical
Structure Type MOL
InChI Key JTDIXQXYTWHVIP-IDVLALEDSA-N
Parent Compound CHEMBL1194054
Active Moiety CHEMBL1194054
8
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
3.29
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClNO
MW 293.84
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.27

Activity Summary

Kd 4 meas. best 8.21
Ki 3 meas. best 7.85
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 8.21 8.21 6.1 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.85 7.85 14.0 1
Norepinephrine transporter
CHEMBL304
 Ki 7.36 7.36 44.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 7.26 7.26 55.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.92 6.92 120.0 1
Rattus norvegicus
CHEMBL376
 Kd 6.56 6.56 278.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.52 5.52 3000.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Kd = 6.1 nM 8.21 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Sodium-dependent serotonin transporter Ki = 14.0 nM 7.85 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Norepinephrine transporter Ki = 44.0 nM 7.36 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 55.0 nM 7.26 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Sodium-dependent dopamine transporter Ki = 120.0 nM 6.92 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Rattus norvegicus Kd = 278.0 nM 6.56 Compound was evaluated for Dopamine reuptake inhibition in rat striatal synaptos... 9871604
Glutamate NMDA receptor IC50 = 3000.0 nM 5.52 Inhibition of N-methyl-D-aspartate (NMDA) Receptor, by the displacement of [3H]M... 9871604
Sodium-dependent dopamine transporter Kd = 27000.0 nM 4.57 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 Unchecked 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
9871604 10.1016/s0960-894x(98)00062-6 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine