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Compound Detail

CHEMBL5410388

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CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCc3ccc4c(c3)OCO4)cc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410388
Phase Preclinical
Structure Type MOL
InChI Key XKRWTGUZQTWXFX-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.73
ALogP
7
HBA
2
HBD
86.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO6
MW 413.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.15

Activity Summary

EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 10000.0 nM 5.0 Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co... 36495629

Literature References

PubMed DOI Target Context # Activities
36495629 10.1016/j.ejmech.2022.114961 Beta-2 adrenergic receptor 3
36495629 10.1016/j.ejmech.2022.114961 Beta-1 adrenergic receptor 2
36495629 10.1016/j.ejmech.2022.114961 Beta-3 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine