Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL80262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80262
Phase Preclinical
Structure Type MOL
InChI Key YUMUSCBAOZYAIX-UHFFFAOYSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.39
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.83
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 C16H21NO2
MW 259.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.94

Activity Summary

IC50 12 meas. best 9.08
Ki 8 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.08 8.275 0.8 4
Norepinephrine transporter
CHEMBL304
 Ki 8.36 8.32 4.4 4
Norepinephrine transporter
CHEMBL304
 IC50 8.14 8.095 7.2 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.92 7.63 12.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.87 6.585 135.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.84 nM 9.08 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent dopamine transporter IC50 = 0.84 nM 9.08 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Norepinephrine transporter Ki = 4.4 nM 8.36 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Norepinephrine transporter Ki = 4.4 nM 8.36 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter Ki = 5.2 nM 8.28 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Norepinephrine transporter Ki = 5.2 nM 8.28 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter IC50 = 7.2 nM 8.14 Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter 11078197
Norepinephrine transporter IC50 = 7.2 nM 8.14 Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine trans... 15916437
Norepinephrine transporter IC50 = 9.0 nM 8.05 Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter 11078197
Norepinephrine transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine trans... 15916437
Sodium-dependent serotonin transporter Ki = 12.0 nM 7.92 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Sodium-dependent serotonin transporter Ki = 12.0 nM 7.92 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent dopamine transporter IC50 = 33.6 nM 7.47 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Sodium-dependent dopamine transporter IC50 = 33.6 nM 7.47 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent serotonin transporter Ki = 46.0 nM 7.34 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Sodium-dependent serotonin transporter Ki = 46.0 nM 7.34 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter IC50 = 135.0 nM 6.87 Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 15916437
Sodium-dependent serotonin transporter IC50 = 135.0 nM 6.87 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter IC50 = 500.0 nM 6.3 Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 15916437
Sodium-dependent serotonin transporter IC50 = 500.0 nM 6.3 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197

Literature References

PubMed DOI Target Context # Activities
11078197 10.1016/s0960-894x(00)00480-7 Norepinephrine transporter 4
11078197 10.1016/s0960-894x(00)00480-7 Sodium-dependent serotonin transporter 4
15916437 10.1021/jm058164j Norepinephrine transporter 4
15916437 10.1021/jm058164j Sodium-dependent serotonin transporter 4
11078197 10.1016/s0960-894x(00)00480-7 Sodium-dependent dopamine transporter 2
15916437 10.1021/jm058164j Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine