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Compound Detail

CHEMBL555280

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

Basic Information

ChEMBL ID CHEMBL555280
Phase Preclinical
Structure Type MOL
InChI Key HBOXPGCKZVUQOF-ZVWHLABXSA-N
Parent Compound CHEMBL1195748
Active Moiety CHEMBL1195748
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
2.14
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.80
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 C13H22ClNO
MW 243.78
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.27

Activity Summary

Kd 3 meas. best 5.96
Ki 3 meas. best 6.16
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.16 6.16 700.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 5.96 5.96 1100.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.42 5.42 3800.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.34 5.34 4570.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Kd 5.14 5.14 7260.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.85 4.85 14000.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Kd 4.32 4.32 47900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 700.0 nM 6.16 Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes 9871604
Sodium-dependent serotonin transporter Kd = 1100.0 nM 5.96 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... 9871604
Norepinephrine transporter Ki = 3800.0 nM 5.42 Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes 9871604
Sodium-dependent dopamine transporter Ki = 4570.0 nM 5.34 Inhibition of [3H]- DA reuptake into rat striatal synaptosomes 9871604
Sodium-dependent dopamine transporter Kd = 7260.0 nM 5.14 Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... 9871604
Glutamate NMDA receptor IC50 = 14000.0 nM 4.85 Inhibition of N-methyl-D-aspartate (NMDA) Receptor, by the displacement of [3H]M... 9871604
Sodium-dependent noradrenaline transporter Kd = 47900.0 nM 4.32 Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... 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