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Compound Detail

CHEMBL228998

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COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228998
Phase Preclinical
Structure Type MOL
InChI Key WHAUNCTVVNUUIP-KZULUSFZSA-N
2
Targets
11
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.36
ALogP
5
HBA
4
HBD
82.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO4
MW 317.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.25

Activity Summary

Ki 7 meas. best 7.04
EC50 2 meas. best 8.14
IC50 1 meas. best 8.5
Kd 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 IC50 8.5 8.5 3.2 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.14 8.14 7.2 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.04 6.16 91.0 4
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.28 5.28 5248.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.48 4.48 33400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor IC50 = 3.16 nM 8.5 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor EC50 = 7.2 nM 8.14 Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a... 20036561
Beta-2 adrenergic receptor EC50 = 7.2 nM 8.14 Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... 24326276
Beta-2 adrenergic receptor Ki = 90.99 nM 7.04 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Ki = 91.3 nM 7.04 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Kd = 5248.0 nM 5.28 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 5270.0 nM 5.28 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 5248.07 nM 5.28 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-1 adrenergic receptor Ki = 33400.0 nM 4.48 Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... 17506540

Literature References

PubMed DOI Target Context # Activities
24326276 10.1016/j.bmc.2013.11.030 Beta-2 adrenergic receptor 4
17506540 10.1021/jm070030d Beta-2 adrenergic receptor 2
17506540 10.1021/jm070030d Beta-1 adrenergic receptor 1
17506540 10.1021/jm070030d Unchecked 1
20036561 10.1016/j.bmc.2009.11.062 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine