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Compound Detail

CHEMBL3739762

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[C-]#[N+]c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3739762
Phase Preclinical
Structure Type MOL
InChI Key GEYKQZVZAHAGNU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.40
ALogP
4
HBA
0
HBD
48.2
PSA (Ų)
0.41
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 C28H26N4O2
MW 450.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.72

Activity Summary

IC50 3 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 7.78 7.78 16.7 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 7.44 7.44 36.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor IC50 = 16.73 nM 7.78 Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a... 26643219
Alpha-1A adrenergic receptor IC50 = 36.14 nM 7.44 Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a... 26643219
Alpha-1B adrenergic receptor IC50 = 180.0 nM 6.75 Antagonist activity at adrenergic alpha1B 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