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

CHEMBL2047574

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
OC(CCN1CC=C(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047574
Phase Preclinical
Structure Type MOL
InChI Key NQXSFBZVBLPNCG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

376.3
MW (Da)
5.29
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.69
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2NO
MW 376.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.38

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.75 6.75 178.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.37 6.37 425.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.16 6.16 689.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 178.0 nM 6.75 Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after... 22608762
Sodium-dependent serotonin transporter IC50 = 425.0 nM 6.37 Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10... 22608762
Sodium-dependent dopamine transporter IC50 = 689.0 nM 6.16 Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 m... 22608762

Literature References

PubMed DOI Target Context # Activities
22608762 10.1016/j.ejmech.2012.04.030 Mus musculus 4
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 6 1
22608762 10.1016/j.ejmech.2012.04.030 Muscarinic acetylcholine receptor M2 1
22608762 10.1016/j.ejmech.2012.04.030 Histamine H1 receptor 1
22608762 10.1016/j.ejmech.2012.04.030 Beta-2 adrenergic receptor 1
22608762 10.1016/j.ejmech.2012.04.030 Beta-1 adrenergic receptor 1
22608762 10.1016/j.ejmech.2012.04.030 Adrenergic receptor alpha-2 1
22608762 10.1016/j.ejmech.2012.04.030 Adrenergic receptor alpha-1 1
22608762 10.1016/j.ejmech.2012.04.030 D(3) dopamine receptor 1
22608762 10.1016/j.ejmech.2012.04.030 D(2) dopamine receptor 1
22608762 10.1016/j.ejmech.2012.04.030 D(1A) dopamine receptor 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 7 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 5A 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 3A 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 2B 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 2A 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 1B 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 1A 1
22608762 10.1016/j.ejmech.2012.04.030 Sodium-dependent serotonin transporter 1
22608762 10.1016/j.ejmech.2012.04.030 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine