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

CHEMBL3739505

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
O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3F)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3739505
Phase Preclinical
Structure Type MOL
InChI Key OCMQJVXGJONRAZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.99
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26FN3O2
MW 443.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

IC50 3 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 7.02 7.02 96.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 5.73 5.73 1876.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 4.97 4.97 10630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor IC50 = 96.01 nM 7.02 Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a... 26643219
Alpha-1B adrenergic receptor IC50 = 1876.0 nM 5.73 Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a... 26643219
Alpha-1D adrenergic receptor IC50 = 10630.0 nM 4.97 Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a... 26643219

Literature References

PubMed DOI Target Context # Activities
26643219 10.1016/j.bmc.2015.11.020 Unchecked 2
26643219 10.1016/j.bmc.2015.11.020 Alpha-1A adrenergic receptor 1
26643219 10.1016/j.bmc.2015.11.020 Alpha-1B adrenergic receptor 1
26643219 10.1016/j.bmc.2015.11.020 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine