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

CHEMBL420644

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)CC(c1ccc(Cl)cc1)C1(O)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420644
Phase Preclinical
Structure Type MOL
InChI Key HQVQWOHDTVRIMI-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

281.8
MW (Da)
3.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
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 C16H24ClNO
MW 281.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.14

Activity Summary

IC50 7 meas. best 7.0
Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 7.0 7.0 100.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.92 6.92 120.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.91 6.91 123.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.75 6.75 180.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.6 6.6 249.0 1
Norepinephrine transporter
CHEMBL304
 IC50 6.52 6.52 300.0 1
Transporter
CHEMBL6184
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor IC50 = 100.0 nM 7.0 Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain 1976813
Sodium-dependent noradrenaline transporter IC50 = 120.0 nM 6.92 Inhibition of norepinephrine uptake at human norepinephrine transporter expresse... 18557608
Sodium-dependent serotonin transporter IC50 = 123.0 nM 6.91 Inhibition of 5HT uptake at human SERT expressed in human JAR cells 18557608
Sodium-dependent serotonin transporter IC50 = 180.0 nM 6.75 Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes 1976813
Sodium-dependent serotonin transporter IC50 = 180.0 nM 6.75 Inhibition of 5HT uptake at rat brain SERT 18557608
Sodium-dependent noradrenaline transporter Ki = 249.0 nM 6.6 Displacement of [3H]nisoxetine from human norepinephrine transporter expressed i... 18557608
Norepinephrine transporter IC50 = 300.0 nM 6.52 Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosome... 1976813
Transporter IC50 = 300.0 nM 6.52 Inhibition of norepinephrine uptake at rat brain norepinephrine transporter 18557608

Literature References

PubMed DOI Target Context # Activities
18557608 10.1021/jm8002262 Sodium-dependent noradrenaline transporter 2
18557608 10.1021/jm8002262 Sodium-dependent serotonin transporter 2
1976813 10.1021/jm00172a035 Alpha-1A adrenergic receptor 1
1976813 10.1021/jm00172a035 Norepinephrine transporter 1
1976813 10.1021/jm00172a035 Sodium-dependent serotonin transporter 1
18557608 10.1021/jm8002262 Unchecked 1
18557608 10.1021/jm8002262 Transporter 1
18557608 10.1021/jm8002262 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine