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Compound Detail

CHEMBL228417

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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 CHEMBL228417
Phase Preclinical
Structure Type MOL
InChI Key WHAUNCTVVNUUIP-KPZWWZAWSA-N
1
Targets
8
Activities
4
Assay Types
0
PK Parameters
3
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 5 meas. best 5.54
EC50 1 meas. best 7.48
IC50 1 meas. best 6.47
Kd 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.48 7.48 33.2 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 6.47 6.47 337.2 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.54 5.17 2870.0 4
Beta-2 adrenergic receptor
CHEMBL210
 Kd 4.8 4.8 15849.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 33.2 nM 7.48 Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... 24326276
Beta-2 adrenergic receptor IC50 = 337.2 nM 6.47 Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... -
Beta-2 adrenergic receptor Ki = 2870.78 nM 5.54 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Ki = 2870.0 nM 5.54 Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... 24326276
Beta-2 adrenergic receptor Kd = 15849.0 nM 4.8 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 15900.0 nM 4.8 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 15848.93 nM 4.8 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 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

Data from ChEMBL 36 via Core Engine