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Compound Detail

CHEMBL1160734

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C=CCc1ccccc1OC[C@@H](O)CNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160734
Phase Preclinical
Structure Type MOL
InChI Key PAZJSJFMUHDSTF-AWEZNQCLSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
2.15
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H23NO2
MW 249.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.24

Activity Summary

IC50 4 meas. best 9.14
Ki 3 meas. best 9.19
Kd 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 9.3 9.175 0.5 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 9.19 9.11 0.6 2
Beta-2 adrenergic receptor
CHEMBL210
 IC50 9.14 8.8067 0.7 3
Beta-1 adrenergic receptor
CHEMBL213
 Ki 8.84 8.84 1.4 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 8.23 8.23 5.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 0.5012 nM 9.3 Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293... 38952152
Beta-2 adrenergic receptor Ki = 0.6457 nM 9.19 Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293... 38952152
Beta-2 adrenergic receptor IC50 = 0.7244 nM 9.14 Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... 31298548
Beta-2 adrenergic receptor Kd = 0.8913 nM 9.05 Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... 31298548
Beta-2 adrenergic receptor Ki = 0.9333 nM 9.03 Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... 31298548
Beta-1 adrenergic receptor Ki = 1.445 nM 8.84 Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... 31298548
Beta-2 adrenergic receptor IC50 = 2.291 nM 8.64 Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... 31298548
Beta-2 adrenergic receptor IC50 = 2.291 nM 8.64 Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell m... 38952152
Beta-1 adrenergic receptor IC50 = 5.888 nM 8.23 Antagonist activity at beta1 adrenergic receptor (unknown origin) stably express... 31298548

Literature References

PubMed DOI Target Context # Activities
31298548 10.1021/acs.jmedchem.9b00595 Beta-2 adrenergic receptor 8
38952152 10.1021/acs.jmedchem.4c00578 Beta-2 adrenergic receptor 6
31298548 10.1021/acs.jmedchem.9b00595 Unchecked 2
31298548 10.1021/acs.jmedchem.9b00595 Beta-1 adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
3005570 10.1021/jm00152a017 Erythrocyte beta receptor 1

Data from ChEMBL 36 via Core Engine