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Compound Detail

CHEMBL80515

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COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80515
Phase Preclinical
Structure Type MOL
InChI Key HQXXRDHSJOKBAP-UHFFFAOYSA-N
4
Targets
21
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
2.22
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 C15H18FNO2
MW 263.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.68

Activity Summary

IC50 13 meas. best 8.36
Ki 8 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.36 7.925 4.4 4
Norepinephrine transporter
CHEMBL304
 Ki 8.23 8.09 5.9 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.21 8.145 6.2 4
Norepinephrine transporter
CHEMBL304
 IC50 8.01 7.87 9.8 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.47 7.47 33.7 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.16 7.095 68.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 4.4 nM 8.36 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent dopamine transporter IC50 = 4.4 nM 8.36 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Norepinephrine transporter Ki = 5.9 nM 8.23 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter Ki = 5.9 nM 8.23 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Sodium-dependent serotonin transporter Ki = 6.24 nM 8.21 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Sodium-dependent serotonin transporter Ki = 6.24 nM 8.21 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter Ki = 8.4 nM 8.08 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Sodium-dependent serotonin transporter Ki = 8.4 nM 8.08 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Norepinephrine transporter IC50 = 9.8 nM 8.01 Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter 11078197
Norepinephrine transporter IC50 = 9.8 nM 8.01 Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine trans... 15916437
Norepinephrine transporter Ki = 11.3 nM 7.95 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter Ki = 11.3 nM 7.95 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Norepinephrine transporter IC50 = 18.8 nM 7.73 Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine trans... 15916437
Norepinephrine transporter IC50 = 18.8 nM 7.73 Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter 11078197
Sodium-dependent dopamine transporter IC50 = 32.6 nM 7.49 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent dopamine transporter IC50 = 32.6 nM 7.49 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Sodium-dependent dopamine transporter IC50 = 33.7 nM 7.47 Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 8464040
Sodium-dependent serotonin transporter IC50 = 68.6 nM 7.16 Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 15916437
Sodium-dependent serotonin transporter IC50 = 68.6 nM 7.16 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter IC50 = 92.4 nM 7.03 Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 15916437

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
8464040 10.1021/jm00059a010 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine