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

CHEMBL436211

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)C1C2CCC(CC2O)C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436211
Phase Preclinical
Structure Type MOL
InChI Key WSESHWZVUAAHCK-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
2.49
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23NO
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.05

Activity Summary

IC50 15 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 IC50 5.82 5.1325 1510.0 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.75 5.2613 1770.0 8
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.08 4.8833 8380.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter IC50 = 1510.0 nM 5.82 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 1770.0 nM 5.75 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 2040.0 nM 5.69 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 2810.0 nM 5.55 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 4450.0 nM 5.35 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 7040.0 nM 5.15 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Norepinephrine transporter IC50 = 7230.0 nM 5.14 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Norepinephrine transporter IC50 = 7730.0 nM 5.11 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 8380.0 nM 5.08 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent dopamine transporter IC50 = 9920.0 nM 5.0 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 10900.0 nM 4.96 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 12300.0 nM 4.91 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent serotonin transporter IC50 = 21800.0 nM 4.66 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent dopamine transporter IC50 = 23000.0 nM 4.64 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Norepinephrine transporter IC50 = 34400.0 nM 4.46 Selectivity for the norepinephrine transporter using [3H]nisoxetine 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