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

CHEMBL338482

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
COc1ccc(F)cc1OCCNCCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338482
Phase Preclinical
Structure Type MOL
InChI Key PDGNKMACWXAEOS-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.53
ALogP
3
HBA
2
HBD
46.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21FN2O2
MW 328.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 6.68
Ki 3 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.48 8.48 3.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.32 7.32 48.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.68 6.68 208.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.6 6.6 249.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 3.3 nM 8.48 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661
Sodium-dependent serotonin transporter Ki = 43.0 nM 7.37 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
5-hydroxytryptamine receptor 1A Ki = 48.0 nM 7.32 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
5-hydroxytryptamine receptor 1A IC50 = 208.0 nM 6.68 Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO ... 15239661
5-hydroxytryptamine receptor 1A IC50 = 208.0 nM 6.68 Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as r... 15239661
Sodium-dependent serotonin transporter IC50 = 249.0 nM 6.6 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 15239661

Literature References

PubMed DOI Target Context # Activities
15239661 10.1021/jm0304010 5-hydroxytryptamine receptor 1A 5
15239661 10.1021/jm0304010 Sodium-dependent serotonin transporter 2
15239661 10.1021/jm0304010 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine