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Compound Detail

CHEMBL145732

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CC(=O)OC1CC2CCC1C(N(C)C)C2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145732
Phase Preclinical
Structure Type MOL
InChI Key XFWUBTOVNIICAF-UHFFFAOYSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
3.06
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 1.20

Activity Summary

IC50 16 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 IC50 6.27 4.96 535.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.61 5.19 2450.0 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.31 4.775 4930.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter IC50 = 535.0 nM 6.27 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 2450.0 nM 5.61 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent serotonin transporter IC50 = 4770.0 nM 5.32 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent dopamine transporter IC50 = 4930.0 nM 5.31 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 5330.0 nM 5.27 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Norepinephrine transporter IC50 = 10400.0 nM 4.98 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 12200.0 nM 4.91 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 13600.0 nM 4.87 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 16300.0 nM 4.79 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 22800.0 nM 4.64 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent dopamine transporter IC50 = 25800.0 nM 4.59 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 45600.0 nM 4.34 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Norepinephrine transporter IC50 = 46800.0 nM 4.33 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Norepinephrine transporter IC50 = 55400.0 nM 4.26 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 75000.0 nM 4.12 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846

Literature References

PubMed DOI Target Context # Activities
10579846 10.1021/jm990306k Sodium-dependent dopamine transporter 8
10579846 10.1021/jm990306k Norepinephrine transporter 4
10579846 10.1021/jm990306k Sodium-dependent serotonin transporter 4
10579846 10.1021/jm990306k Monoamine transporters; Norepininephrine & dopamine 4
10579846 10.1021/jm990306k Monoamine transporters; serotonin & dopamine 4

Data from ChEMBL 36 via Core Engine