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Compound Detail

CHEMBL566352

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CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(O)c(CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566352
Phase Preclinical
Structure Type MOL
InChI Key DJEDYNVJZQDFIJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.55
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.59
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 C20H24F3NO3
MW 383.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

EC50 2 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.88 6.88 131.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 5.73 5.73 1869.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 131.0 nM 6.88 Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed a... 19875286
Beta-1 adrenergic receptor EC50 = 1869.0 nM 5.73 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 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

Data from ChEMBL 36 via Core Engine