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Compound Detail

CHEMBL1796050

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COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1796050
Phase Preclinical
Structure Type MOL
InChI Key CFQKUDNKFVYAOC-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
3.63
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O3
MW 461.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.83

Activity Summary

Ki 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.3 8.045 5.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.01 8.005 9.8 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.7 7.42 19.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 5.012 nM 8.3 Antagonist activity against human cloned adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1A adrenergic receptor Ki = 9.772 nM 8.01 Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed i... 21514979
Alpha-1A adrenergic receptor Ki = 10.0 nM 8.0 Antagonist activity at human adrenergic alpha1A receptor expressed in HEK293 cel... 21514979
Alpha-1D adrenergic receptor Ki = 16.22 nM 7.79 Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1B adrenergic receptor Ki = 19.95 nM 7.7 Antagonist activity against human cloned adrenergic Alpha-1B receptor expressed ... 21514979
Alpha-1B adrenergic receptor Ki = 72.44 nM 7.14 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