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Compound Detail

CHEMBL539054

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Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539054
Phase Preclinical
Structure Type MOL
InChI Key BPTVMTODGGFNIG-KUGOCAJQSA-N
Parent Compound CHEMBL1189599
Active Moiety CHEMBL1189599
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.39
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.89
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 C18H24ClNO
MW 305.85
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.02

Activity Summary

Kd 3 meas. best 6.93
Ki 3 meas. best 6.19
IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 6.93 6.93 118.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 6.47 6.47 340.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.19 6.19 643.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.28 5.28 5310.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.07 5.07 8600.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 4.65 4.65 22500.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Kd = 118.0 nM 6.93 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Sodium-dependent dopamine transporter Kd = 340.0 nM 6.47 Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... 9871604
Sodium-dependent serotonin transporter Ki = 643.0 nM 6.19 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Sodium-dependent dopamine transporter Ki = 5310.0 nM 5.28 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Norepinephrine transporter Ki = 8600.0 nM 5.07 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent noradrenaline transporter Kd = 22500.0 nM 4.65 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 9871604
Glutamate NMDA receptor IC50 = 63000.0 nM 4.2 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