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Compound Detail

CHEMBL4646881

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CC(C)(CCc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646881
Phase Preclinical
Structure Type MOL
InChI Key QIGFOCWFSISOEJ-FERBBOLQSA-N
Parent Compound CHEMBL4650929
Active Moiety CHEMBL4650929
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.46
ALogP
6
HBA
5
HBD
111.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27ClN2O5
MW 422.91
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.33

Activity Summary

EC50 2 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 10.59 10.59 0.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.0257 nM 10.59 Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cel... 31753798
Beta-1 adrenergic receptor EC50 = 5.37 nM 8.27 Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cel... 31753798

Literature References

PubMed DOI Target Context # Activities
31753798 10.1016/j.bmc.2019.115178 Unchecked 3
31753798 10.1016/j.bmc.2019.115178 Beta-2 adrenergic receptor 2
31753798 10.1016/j.bmc.2019.115178 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine