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Compound Detail

CHEMBL229401

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C[C@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229401
Phase Preclinical
Structure Type MOL
InChI Key QGUPDXLZKDANGO-SZNDQCEHSA-N
3
Targets
13
Activities
4
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.51
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO3
MW 337.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.06

Activity Summary

Ki 7 meas. best 6.62
EC50 2 meas. best 7.9
IC50 2 meas. best 8.8
Kd 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 IC50 8.8 7.72 1.6 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.9 7.9 12.5 1
Beta-2 adrenergic receptor
CHEMBL3754
 EC50 7.23 7.23 59.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 6.62 6.62 240.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.62 6.62 239.9 3
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 5.47 5.47 3349.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor IC50 = 1.57 nM 8.8 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor EC50 = 12.5 nM 7.9 Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a... 20036561
Beta-2 adrenergic receptor EC50 = 59.0 nM 7.23 Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed ... 20036561
Beta-2 adrenergic receptor IC50 = 229.1 nM 6.64 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor Kd = 240.0 nM 6.62 Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding h... -
Beta-2 adrenergic receptor Kd = 240.0 nM 6.62 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 240.0 nM 6.62 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 239.88 nM 6.62 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 241.0 nM 6.62 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -
Beta-1 adrenergic receptor Ki = 3350.0 nM 5.47 Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... 17506540
Beta-1 adrenergic receptor Ki = 3349.0 nM 5.47 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
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