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Compound Detail

CHEMBL113136

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CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113136
Phase Preclinical
Structure Type MOL
InChI Key XAYGSYISSLIYTN-CXMPNGEBSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

277.8
MW (Da)
4.42
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.79
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 C17H24ClN
MW 277.84
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.25

Activity Summary

IC50 6 meas. best 7.36
Ki 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.6 7.6 25.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.36 7.36 44.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.29 7.29 51.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.19 7.19 64.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.78 6.78 165.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.52 6.52 303.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 25.0 nM 7.6 Displacement of [3H]-citalopram from Serotonin transporter 12951108
Sodium-dependent noradrenaline transporter IC50 = 44.0 nM 7.36 In vitro inhibition of [3H]NE re-uptake into synaptosome 12951108
Sodium-dependent noradrenaline transporter IC50 = 44.0 nM 7.36 Inhibition of NET (unknown origin) assessed as reduction of [3H]-NE re-uptake 28731336
Sodium-dependent noradrenaline transporter Ki = 51.0 nM 7.29 Displacement of [3H]-Nisoxetine from norepinephrine transporter 12951108
Sodium-dependent dopamine transporter Ki = 64.0 nM 7.19 Displacement of [3H]WIN-35428 from Dopamine transporter 12951108
Sodium-dependent dopamine transporter IC50 = 165.0 nM 6.78 In vitro inhibition of DA re-uptake into synaptosome 12951108
Sodium-dependent dopamine transporter IC50 = 165.0 nM 6.78 Inhibition of DAT (unknown origin) assessed as reduction of [3H]-DA re-uptake 28731336
Sodium-dependent serotonin transporter IC50 = 303.0 nM 6.52 In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-trit... 12951108
Sodium-dependent serotonin transporter IC50 = 303.0 nM 6.52 Inhibition of SERT (unknown origin) assessed as reduction of [3H]5-HT re-uptake 28731336

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