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Compound Detail

CHEMBL2373962

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COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2373962
Phase Preclinical
Structure Type MOL
InChI Key MMKZDDDDODERSJ-QVOMUQBLSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.73
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 C17H23NO2
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.50

Activity Summary

IC50 11 meas. best 8.77
Ki 4 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.77 8.4343 1.7 7
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.66 7.66 21.8 2
Norepinephrine transporter
CHEMBL304
 Ki 7.44 7.44 36.0 2
Norepinephrine transporter
CHEMBL304
 IC50 7.22 7.22 60.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.62 6.62 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by disp... 12190324
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Affinity against cocaine binding site of dopamine transporter in rat striatum us... 1895292
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935
Sodium-dependent dopamine transporter IC50 = 2.0 nM 8.7 Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510
Sodium-dependent dopamine transporter IC50 = 5.0 nM 8.3 Inhibition of [3H]mazindol binding to the dopamine transporter. 1552510
Sodium-dependent serotonin transporter Ki = 21.8 nM 7.66 Tested for the binding affinity towards Serotonin transporter in rat midbrain ti... 12190324
Sodium-dependent serotonin transporter Ki = 22.0 nM 7.66 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Norepinephrine transporter Ki = 36.0 nM 7.44 Tested for the binding affinity towards Norepinephrine transporter in rat cerebr... 12190324
Norepinephrine transporter Ki = 36.0 nM 7.44 Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... 12723940
Norepinephrine transporter IC50 = 60.0 nM 7.22 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by disp... 12190324
Norepinephrine transporter IC50 = 60.0 nM 7.22 Inhibition of [3H]nisoxetine binding at norepinephrine transporter 12723940
Sodium-dependent dopamine transporter IC50 = 110.0 nM 6.96 Inhibition of [3H]dopamine uptake at dopamine transporter. 1552510
Sodium-dependent serotonin transporter IC50 = 240.0 nM 6.62 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacin... 12190324
Sodium-dependent serotonin transporter IC50 = 240.0 nM 6.62 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940

Literature References

PubMed DOI Target Context # Activities
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 3
12190324 10.1021/jm020098n Sodium-dependent serotonin transporter 2
12190324 10.1021/jm020098n Norepinephrine transporter 2
12723940 10.1021/jm030092d Sodium-dependent serotonin transporter 2
12723940 10.1021/jm030092d Norepinephrine transporter 2
12190324 10.1021/jm020098n Sodium-dependent dopamine transporter 1
1895292 10.1021/jm00113a008 Sodium-dependent dopamine transporter 1
12723940 10.1021/jm030092d Sodium-dependent dopamine transporter 1
8071935 10.1021/jm00044a007 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine