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Compound Detail

CHEMBL1796046

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

Basic Information

ChEMBL ID CHEMBL1796046
Phase Preclinical
Structure Type MOL
InChI Key KBIGYGRLFLGJAZ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.70
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.45
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 C27H35N3O3
MW 449.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.79

Activity Summary

Ki 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.3 8.57 0.5 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.1 7.675 7.9 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.65 7.575 22.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.5012 nM 9.3 Antagonist activity against human cloned adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1B adrenergic receptor Ki = 7.943 nM 8.1 Antagonist activity against human cloned adrenergic Alpha-1B receptor expressed ... 21514979
Alpha-1D adrenergic receptor Ki = 14.45 nM 7.84 Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1A adrenergic receptor Ki = 22.39 nM 7.65 Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed i... 21514979
Alpha-1A adrenergic receptor Ki = 31.62 nM 7.5 Antagonist activity at human adrenergic alpha1A receptor expressed in HEK293 cel... 21514979
Alpha-1B adrenergic receptor Ki = 56.23 nM 7.25 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