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Compound Detail

CHEMBL357443

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CN(C)C1C2CCC(CC2OC(=O)c2ccccc2)C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357443
Phase Preclinical
Structure Type MOL
InChI Key RNZUABSIOANGLF-UHFFFAOYSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.36
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO2
MW 349.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.75

Activity Summary

IC50 16 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.28 6.0225 53.0 4
Norepinephrine transporter
CHEMBL304
 IC50 6.65 5.7475 225.0 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.57 5.9138 270.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 53.0 nM 7.28 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Norepinephrine transporter IC50 = 225.0 nM 6.65 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 270.0 nM 6.57 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 358.0 nM 6.45 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 372.0 nM 6.43 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 687.0 nM 6.16 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 760.0 nM 6.12 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Norepinephrine transporter IC50 = 1470.0 nM 5.83 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 1880.0 nM 5.73 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent dopamine transporter IC50 = 2200.0 nM 5.66 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 2270.0 nM 5.64 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Norepinephrine transporter IC50 = 4190.0 nM 5.38 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 4840.0 nM 5.32 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Norepinephrine transporter IC50 = 7380.0 nM 5.13 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 8240.0 nM 5.08 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 11100.0 nM 4.96 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 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