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

CHEMBL1796033

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
COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1796033
Phase Preclinical
Structure Type MOL
InChI Key PYDSDQAAKUFXEU-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.53
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.47
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 C26H33N3O3
MW 435.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

Ki 6 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.74 8.67 1.8 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.7 8.25 2.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.4 8.01 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1.82 nM 8.74 Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed i... 21514979
Alpha-1D adrenergic receptor Ki = 1.995 nM 8.7 Antagonist activity against human cloned adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1A adrenergic receptor Ki = 2.512 nM 8.6 Antagonist activity at human adrenergic alpha1A receptor expressed in HEK293 cel... 21514979
Alpha-1B adrenergic receptor Ki = 3.981 nM 8.4 Antagonist activity against human cloned adrenergic Alpha-1B receptor expressed ... 21514979
Alpha-1D adrenergic receptor Ki = 15.85 nM 7.8 Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1B adrenergic receptor Ki = 23.99 nM 7.62 Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed ... 21514979

Literature References

PubMed DOI Target Context # Activities
21514979 10.1016/j.ejmech.2011.03.054 Alpha-1A adrenergic receptor 3
21514979 10.1016/j.ejmech.2011.03.054 Alpha-1B adrenergic receptor 3
21514979 10.1016/j.ejmech.2011.03.054 Alpha-1D adrenergic receptor 3

Data from ChEMBL 36 via Core Engine