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Compound Detail

CHEMBL565267

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CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565267
Phase Preclinical
Structure Type MOL
InChI Key GPMLMUUTSBYUPA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.65
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.57
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 C20H22F2N2O4
MW 392.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

EC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.3 9.3 0.5 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.14 8.14 7.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.5 nM 9.3 Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed a... 19875286
Beta-1 adrenergic receptor EC50 = 7.2 nM 8.14 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