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

CHEMBL340895

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
Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2occc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340895
Phase Preclinical
Structure Type MOL
InChI Key XWCDDZAVVYXKCC-UHFFFAOYSA-N
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.79
ALogP
3
HBA
2
HBD
50.2
PSA (Ų)
0.44
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 C21H20F2N2O2
MW 370.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

Ki 3 meas. best 8.66
IC50 2 meas. best 6.98
EC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.66 8.66 2.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.89 7.89 12.9 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.46 7.46 34.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.25 7.25 56.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.98 6.98 104.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.97 6.97 107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2.2 nM 8.66 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
5-hydroxytryptamine receptor 1A Ki = 12.9 nM 7.89 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
Adrenergic receptor alpha-1 Ki = 34.3 nM 7.46 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661
5-hydroxytryptamine receptor 1A EC50 = 56.0 nM 7.25 Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... 15239661
Sodium-dependent serotonin transporter IC50 = 104.0 nM 6.98 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 15239661
5-hydroxytryptamine receptor 1A IC50 = 107.0 nM 6.97 Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO ... 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