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Compound Detail

CHEMBL540333

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COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540333
Phase Preclinical
Structure Type MOL
InChI Key BISDZXSPECCJOM-MOGJOVFKSA-N
Parent Compound CHEMBL1190192
Active Moiety CHEMBL1190192
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
2.68
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.86
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 C16H26ClNO2
MW 299.84
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.31

Activity Summary

Kd 3 meas. best 7.12
Ki 3 meas. best 6.79
IC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 7.12 7.12 76.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.79 6.79 164.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.48 6.48 330.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.84 5.84 1460.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 5.81 5.81 1540.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 5.37 5.37 4310.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Kd = 76.0 nM 7.12 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Sodium-dependent serotonin transporter Ki = 164.0 nM 6.79 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Norepinephrine transporter Ki = 330.0 nM 6.48 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent dopamine transporter Ki = 1460.0 nM 5.84 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 1540.0 nM 5.81 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Sodium-dependent dopamine transporter Kd = 4310.0 nM 5.37 Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... 9871604
Glutamate NMDA receptor IC50 = 84000.0 nM 4.08 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