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Compound Detail

CHEMBL111128

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CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111128
Phase Preclinical
Structure Type MOL
InChI Key PORDAYLSLHLTRQ-FYOYPEGLSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
4.19
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.88
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 C19H23N
MW 265.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.71

Activity Summary

IC50 6 meas. best 8.05
Ki 3 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.44 8.44 3.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.05 8.05 9.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.55 7.55 28.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.39 7.39 41.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.07 7.045 86.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 3.6 nM 8.44 Displacement of [3H]-citalopram from Serotonin transporter 12951108
Sodium-dependent serotonin transporter IC50 = 9.0 nM 8.05 In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-trit... 12951108
Sodium-dependent serotonin transporter IC50 = 9.0 nM 8.05 Inhibition of SERT (unknown origin) assessed as reduction of [3H]5-HT re-uptake 28731336
Sodium-dependent noradrenaline transporter IC50 = 28.0 nM 7.55 In vitro inhibition of [3H]NE re-uptake into synaptosome 12951108
Sodium-dependent noradrenaline transporter IC50 = 28.0 nM 7.55 Inhibition of NET (unknown origin) assessed as reduction of [3H]-NE re-uptake 28731336
Sodium-dependent dopamine transporter Ki = 41.0 nM 7.39 Displacement of [3H]WIN-35428 from Dopamine transporter 12951108
Sodium-dependent dopamine transporter IC50 = 86.0 nM 7.07 In vitro inhibition of DA re-uptake into synaptosome 12951108
Sodium-dependent dopamine transporter IC50 = 96.0 nM 7.02 Inhibition of DAT (unknown origin) assessed as reduction of [3H]-DA re-uptake 28731336
Sodium-dependent noradrenaline transporter Ki = 99.0 nM 7.0 Displacement of [3H]-Nisoxetine from norepinephrine transporter 12951108

Literature References

PubMed DOI Target Context # Activities
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent serotonin transporter 2
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent dopamine transporter 2
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent noradrenaline transporter 2
28731336 10.1021/acs.jmedchem.6b01827 Sodium-dependent serotonin transporter 1
28731336 10.1021/acs.jmedchem.6b01827 Sodium-dependent noradrenaline transporter 1
28731336 10.1021/acs.jmedchem.6b01827 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine