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Compound Detail

CHEMBL50157

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CCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50157
Phase Preclinical
Structure Type MOL
InChI Key UAMCGXVVAUEEEU-NUWOQIAWSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
2.99
ALogP
3
HBA
0
HBD
29.5
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 C18H25NO2
MW 287.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.46

Activity Summary

IC50 10 meas. best 7.55
Ki 4 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.59 8.59 2.6 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.55 7.55 28.4 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.26 7.26 55.0 4
Norepinephrine transporter
CHEMBL304
 Ki 5.63 5.63 2353.0 2
Norepinephrine transporter
CHEMBL304
 IC50 5.41 5.41 3907.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2.58 nM 8.59 Tested for the binding affinity towards Serotonin transporter in rat midbrain ti... 12190324
Sodium-dependent serotonin transporter Ki = 2.6 nM 8.59 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Sodium-dependent serotonin transporter IC50 = 28.4 nM 7.55 Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter 8164265
Sodium-dependent serotonin transporter IC50 = 28.4 nM 7.55 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacin... 12190324
Sodium-dependent serotonin transporter IC50 = 28.4 nM 7.55 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 55.0 nM 7.26 Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter 8164265
Sodium-dependent dopamine transporter IC50 = 55.0 nM 7.26 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by disp... 12190324
Sodium-dependent dopamine transporter IC50 = 55.0 nM 7.26 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 55.0 nM 7.26 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935
Norepinephrine transporter Ki = 2360.0 nM 5.63 Tested for the binding affinity towards Norepinephrine transporter in rat cerebr... 12190324
Norepinephrine transporter Ki = 2353.0 nM 5.63 Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... 12723940
Norepinephrine transporter IC50 = 3907.0 nM 5.41 Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter 8164265
Norepinephrine transporter IC50 = 3910.0 nM 5.41 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by disp... 12190324
Norepinephrine transporter IC50 = 3907.0 nM 5.41 Inhibition of [3H]nisoxetine binding at norepinephrine transporter 12723940

Literature References

PubMed DOI Target Context # Activities
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
8164265 10.1021/jm00034a021 Sodium-dependent dopamine transporter 1
8164265 10.1021/jm00034a021 Sodium-dependent serotonin transporter 1
8164265 10.1021/jm00034a021 Norepinephrine transporter 1
8164265 10.1021/jm00034a021 Monoamine transporters; serotonin & dopamine 1
8164265 10.1021/jm00034a021 Monoamine transporters; Norepininephrine & dopamine 1
12190324 10.1021/jm020098n 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