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Compound Detail

CHEMBL4645927

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CC(C)(CCc1ccccc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645927
Phase Preclinical
Structure Type MOL
InChI Key VPBUMKXQTUQCID-FERBBOLQSA-N
Parent Compound CHEMBL4651239
Active Moiety CHEMBL4651239
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.76
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.60
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 C21H27ClN2O4
MW 406.91
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.21

Activity Summary

EC50 2 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.91 8.91 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor EC50 = 1.23 nM 8.91 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