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

CHEMBL127171

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)cc1OCCNCCCc1c[nH]c2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127171
Phase Preclinical
Structure Type MOL
InChI Key JVZKOTRMFQSGLN-UHFFFAOYSA-N
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.06
ALogP
3
HBA
2
HBD
46.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N2O2
MW 360.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

Ki 3 meas. best 8.87
EC50 2 meas. best 9.47
IC50 1 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.47 8.9 0.3 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.87 8.87 1.4 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.6 8.6 2.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.69 7.69 20.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A EC50 = 0.34 nM 9.47 Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... 15239661
Sodium-dependent serotonin transporter Ki = 1.36 nM 8.87 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
Adrenergic receptor alpha-1 Ki = 2.5 nM 8.6 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661
5-hydroxytryptamine receptor 1A EC50 = 4.7 nM 8.33 Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP... 15239661
Sodium-dependent serotonin transporter IC50 = 20.5 nM 7.69 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 15239661
5-hydroxytryptamine receptor 1A Ki = 35.0 nM 7.46 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 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