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Compound Detail

CHEMBL568273

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

Basic Information

ChEMBL ID CHEMBL568273
Phase Preclinical
Structure Type MOL
InChI Key XFHHEVKRJAUKQU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.39
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.53
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 C21H23F3N2O4
MW 424.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.39

Activity Summary

EC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.22 9.22 0.6 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.6 nM 9.22 Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed a... 19875286
Beta-1 adrenergic receptor EC50 = 3.7 nM 8.43 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-2 adrenergic receptor 2
19875286 10.1016/j.bmcl.2009.10.013 Beta-1 adrenergic receptor 2
19875286 10.1016/j.bmcl.2009.10.013 Unchecked 1

Data from ChEMBL 36 via Core Engine