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Compound Detail

CHEMBL50858

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COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50858
Phase Preclinical
Structure Type MOL
InChI Key VMITZEMDDZVHBZ-KCNJBTMXSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
3.39
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClNO2
MW 307.82
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.15

Activity Summary

IC50 6 meas. best 9.22
Ki 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 9.22 9.22 0.6 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 9.1 9.1 0.8 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.09 9.09 0.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.02 9.02 0.9 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.0 9.0 1.0 1
Norepinephrine transporter
CHEMBL304
 Ki 8.55 8.55 2.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.98 7.98 10.5 1
Norepinephrine transporter
CHEMBL304
 IC50 7.44 7.44 36.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.6 nM 9.22 Inhibition of dopamine (DA) reuptake using cloned human dopamine transporter was... 12723940
Sodium-dependent noradrenaline transporter IC50 = 0.8 nM 9.1 Inhibition of Norepinephrine (NA) reuptake using cloned human Norepinephrine tra... 12723940
Sodium-dependent dopamine transporter IC50 = 0.81 nM 9.09 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Sodium-dependent serotonin transporter Ki = 0.95 nM 9.02 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Inhibition of Serotonin (5-HT) reuptake using cloned human transporter was deter... 12723940
Norepinephrine transporter Ki = 2.8 nM 8.55 Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... 12723940
Sodium-dependent serotonin transporter IC50 = 10.5 nM 7.98 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Norepinephrine transporter IC50 = 36.2 nM 7.44 Inhibition of [3H]nisoxetine binding at norepinephrine transporter 12723940

Literature References

PubMed DOI Target Context # Activities
12723940 10.1021/jm030092d Rattus norvegicus 5
12723940 10.1021/jm030092d Sodium-dependent serotonin transporter 3
12723940 10.1021/jm030092d Sodium-dependent dopamine transporter 2
12723940 10.1021/jm030092d Norepinephrine transporter 2
12723940 10.1021/jm030092d Mus musculus 2
12723940 10.1021/jm030092d Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine