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Compound Detail

CHEMBL576848

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CC(C)c1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576848
Phase Preclinical
Structure Type MOL
InChI Key NUVMTNRDBTVIOF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.49
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.54
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 C23H30N2O4
MW 398.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.04

Activity Summary

EC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.82 8.82 1.5 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.17 8.17 6.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 1.5 nM 8.82 Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed a... 19875286
Beta-1 adrenergic receptor EC50 = 6.7 nM 8.17 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