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Compound Detail

CHEMBL82027

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COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82027
Phase Preclinical
Structure Type MOL
InChI Key MMKZDDDDODERSJ-UHFFFAOYSA-N
4
Targets
36
Activities
2
Assay Types
0
PK Parameters
18
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 25 meas. best 8.77
Ki 11 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.77 8.77 1.7 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.77 8.4775 1.7 8
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.15 8.15 7.0 1
Norepinephrine transporter
CHEMBL304
 Ki 8.07 7.31 8.4 5
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.71 7.17 19.4 5
Norepinephrine transporter
CHEMBL304
 IC50 7.22 6.975 60.0 8
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.62 6.1513 240.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.7 nM 8.77 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
GABA-A receptor; anion channel IC50 = 1.698 nM 8.77 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Inhibition of [3H]WIN-35428 binding to Dopamine transporter 8863789
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine tr... 9934496
Sodium-dependent dopamine transporter IC50 = 1.7 nM 8.77 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... 7830281
Sodium-dependent dopamine transporter Ki = 7.02 nM 8.15 Inhibition of [3H]DA uptake by rat striatal dopamine transporter 7830281
Norepinephrine transporter Ki = 8.42 nM 8.07 Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter 7830281
Sodium-dependent dopamine transporter IC50 = 10.2 nM 7.99 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent dopamine transporter IC50 = 10.2 nM 7.99 Inhibition of [3H]WIN-35428 binding to Dopamine transporter 8863789
Sodium-dependent dopamine transporter IC50 = 10.2 nM 7.99 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Sodium-dependent serotonin transporter Ki = 19.38 nM 7.71 Inhibition of [3H]- 5-HT uptake in Serotonin transporter using serotonin uptake ... 7830281
Sodium-dependent serotonin transporter Ki = 22.0 nM 7.66 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Sodium-dependent serotonin transporter Ki = 22.0 nM 7.66 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Norepinephrine transporter Ki = 36.0 nM 7.44 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter Ki = 36.0 nM 7.44 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Norepinephrine transporter IC50 = 60.0 nM 7.22 Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... 7830281
Norepinephrine transporter IC50 = 60.0 nM 7.22 Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter 11078197
Norepinephrine transporter IC50 = 60.0 nM 7.22 Binding potency for Norepinephrine transporter using [3H]NE 8863789
Norepinephrine transporter IC50 = 60.0 nM 7.22 Inhibitory activity against radioligand [3H]nisoxetine binding at the norepineph... 9934496

Literature References

PubMed DOI Target Context # Activities
15916437 10.1021/jm058164j Sodium-dependent serotonin transporter 4
15916437 10.1021/jm058164j Norepinephrine transporter 4
8863789 10.1021/jm960515u Sodium-dependent serotonin transporter 4
11078197 10.1016/s0960-894x(00)00480-7 Norepinephrine transporter 4
8863789 10.1021/jm960515u Norepinephrine transporter 4
11078197 10.1016/s0960-894x(00)00480-7 Sodium-dependent serotonin transporter 4
8863789 10.1021/jm960515u Sodium-dependent dopamine transporter 2
15916437 10.1021/jm058164j Sodium-dependent dopamine transporter 2
7830281 10.1021/jm00002a020 Sodium-dependent dopamine transporter 2
11078197 10.1016/s0960-894x(00)00480-7 Sodium-dependent dopamine transporter 2
7830281 10.1021/jm00002a020 Monoamine transporters; serotonin & dopamine 2
7830281 10.1021/jm00002a020 Monoamine transporters; Norepininephrine & dopamine 2
7830281 10.1021/jm00002a020 Sodium-dependent serotonin transporter 2
7830281 10.1021/jm00002a020 Norepinephrine transporter 2
8411009 10.1021/jm00072a012 GABA-A receptor; anion channel 1
9934496 10.1016/s0960-894x(98)00673-8 Sodium-dependent dopamine transporter 1
9934496 10.1016/s0960-894x(98)00673-8 Sodium-dependent serotonin transporter 1
9934496 10.1016/s0960-894x(98)00673-8 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine