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Compound Detail

CHEMBL388570

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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 CHEMBL388570
Phase Preclinical
Structure Type MOL
InChI Key LSLYOANBFKQKPT-DIFFPNOSSA-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 8.4
EC50 2 meas. best 9.52
Kd 2 meas. best 6.46
IC50 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 IC50 9.85 9.85 0.1 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.52 9.52 0.3 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.4 7.236 4.0 5
Beta-2 adrenergic receptor
CHEMBL3754
 EC50 7.14 7.14 73.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 6.46 6.46 347.0 2
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.83 4.83 14750.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor IC50 = 0.14 nM 9.85 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor EC50 = 0.3 nM 9.52 Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a... 20036561
Beta-2 adrenergic receptor Ki = 3.999 nM 8.4 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Ki = 4.0 nM 8.4 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor EC50 = 73.0 nM 7.14 Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed ... 20036561
Beta-2 adrenergic receptor Kd = 347.0 nM 6.46 Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding h... -
Beta-2 adrenergic receptor Kd = 347.0 nM 6.46 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 350.0 nM 6.46 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 346.74 nM 6.46 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 345.0 nM 6.46 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -
Beta-1 adrenergic receptor Ki = 14800.0 nM 4.83 Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... 17506540
Beta-1 adrenergic receptor Ki = 14750.0 nM 4.83 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