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Compound Detail

CHEMBL229476

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C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229476
Phase Preclinical
Structure Type MOL
InChI Key LSLYOANBFKQKPT-GTNSWQLSSA-N
3
Targets
14
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.06
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO4
MW 303.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.43

Activity Summary

Ki 9 meas. best 6.74
EC50 2 meas. best 8.33
Kd 2 meas. best 5.43
IC50 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.33 8.33 4.7 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 8.21 8.21 6.1 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.74 5.954 183.0 5
Beta-2 adrenergic receptor
CHEMBL3754
 EC50 6.24 6.24 575.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.43 5.43 3715.0 2
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.72 4.72 18900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 4.7 nM 8.33 Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a... 20036561
Beta-2 adrenergic receptor IC50 = 6.09 nM 8.21 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor Ki = 183.23 nM 6.74 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Ki = 183.0 nM 6.74 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor EC50 = 575.0 nM 6.24 Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed ... 20036561
Beta-2 adrenergic receptor Kd = 3715.0 nM 5.43 Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding h... -
Beta-2 adrenergic receptor Kd = 3715.0 nM 5.43 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 3690.0 nM 5.43 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 3715.35 nM 5.43 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 3695.0 nM 5.43 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -
Beta-1 adrenergic receptor Ki = 18900.0 nM 4.72 Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... 17506540
Beta-1 adrenergic receptor Ki = 18910.0 nM 4.72 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -

Literature References

PubMed DOI Target Context # Activities
20036561 10.1016/j.bmc.2009.11.062 Beta-2 adrenergic receptor 3
24326276 10.1016/j.bmc.2013.11.030 Beta-2 adrenergic receptor 3
17506540 10.1021/jm070030d Beta-2 adrenergic receptor 2
17506540 10.1021/jm070030d Beta-1 adrenergic receptor 1
17506540 10.1021/jm070030d Unchecked 1

Data from ChEMBL 36 via Core Engine