Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL109517

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109517
Phase Preclinical
Structure Type MOL
InChI Key NWCPOGFPLUASJD-PEVDHWGLSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
4.53
ALogP
1
HBA
0
HBD
3.2
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 C20H25N
MW 279.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.22

Activity Summary

IC50 6 meas. best 7.7
Ki 3 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.24 8.24 5.8 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.7 7.7 20.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.47 7.47 34.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.42 7.42 38.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.03 7.03 93.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.83 6.83 149.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 5.8 nM 8.24 Displacement of [3H]-citalopram from Serotonin transporter 12951108
Sodium-dependent serotonin transporter IC50 = 20.0 nM 7.7 In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-trit... 12951108
Sodium-dependent serotonin transporter IC50 = 20.0 nM 7.7 Inhibition of SERT (unknown origin) assessed as reduction of [3H]5-HT re-uptake 28731336
Sodium-dependent noradrenaline transporter IC50 = 34.0 nM 7.47 In vitro inhibition of [3H]NE re-uptake into synaptosome 12951108
Sodium-dependent noradrenaline transporter IC50 = 34.0 nM 7.47 Inhibition of NET (unknown origin) assessed as reduction of [3H]-NE re-uptake 28731336
Sodium-dependent dopamine transporter Ki = 38.0 nM 7.42 Displacement of [3H]WIN-35428 from Dopamine transporter 12951108
Sodium-dependent dopamine transporter IC50 = 93.0 nM 7.03 In vitro inhibition of DA re-uptake into synaptosome 12951108
Sodium-dependent dopamine transporter IC50 = 93.0 nM 7.03 Inhibition of DAT (unknown origin) assessed as reduction of [3H]-DA re-uptake 28731336
Sodium-dependent noradrenaline transporter Ki = 149.0 nM 6.83 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 3
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent dopamine transporter 3
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent noradrenaline transporter 3
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