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Compound Detail

CHEMBL229477

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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 CHEMBL229477
Phase Preclinical
Structure Type MOL
InChI Key LSLYOANBFKQKPT-PIGZYNQJSA-N
1
Targets
9
Activities
4
Assay Types
0
PK Parameters
4
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 5 meas. best 5.74
Kd 2 meas. best 4.99
EC50 1 meas. best 8.07
IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 IC50 8.17 8.17 6.7 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.07 8.07 8.5 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.74 5.1775 1828.1 4
Beta-2 adrenergic receptor
CHEMBL210
 Kd 4.99 4.99 10233.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor IC50 = 6.74 nM 8.17 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor EC50 = 8.5 nM 8.07 Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a... 20036561
Beta-2 adrenergic receptor Ki = 1828.1 nM 5.74 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Kd = 10233.0 nM 4.99 Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding h... -
Beta-2 adrenergic receptor Kd = 10233.0 nM 4.99 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 10300.0 nM 4.99 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 10232.93 nM 4.99 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 10330.0 nM 4.99 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -

Literature References

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

Data from ChEMBL 36 via Core Engine