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Compound Detail

CHEMBL566973

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CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566973
Phase Preclinical
Structure Type MOL
InChI Key UICJAHNVFDQTOS-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.07
ALogP
6
HBA
5
HBD
128.1
PSA (Ų)
0.45
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 C21H24N2O6
MW 400.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.01

Activity Summary

EC50 3 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.54 8.54 2.9 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.6 6.6 253.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 2.9 nM 8.54 Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed a... 19875286
Beta-2 adrenergic receptor EC50 = 2.9 nM 8.54 Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO... 20096576
Beta-1 adrenergic receptor EC50 = 253.0 nM 6.6 Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed a... 19875286

Literature References

PubMed DOI Target Context # Activities
19875286 10.1016/j.bmcl.2009.10.013 Cavia porcellus 3
19875286 10.1016/j.bmcl.2009.10.013 Beta-1 adrenergic receptor 2
19875286 10.1016/j.bmcl.2009.10.013 Beta-2 adrenergic receptor 2
19875286 10.1016/j.bmcl.2009.10.013 Unchecked 1
20096576 10.1016/j.bmcl.2009.12.087 Unchecked 1
20096576 10.1016/j.bmcl.2009.12.087 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine