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Compound Detail

CHEMBL4518961

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CC(C)CC(=O)Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518961
Phase Preclinical
Structure Type MOL
InChI Key SXSJEYJXYSXISL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.47
ALogP
5
HBA
5
HBD
114.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4
MW 437.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.03 9.03 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.9333 nM 9.03 Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... 30392952

Literature References

PubMed DOI Target Context # Activities
30392952 10.1016/j.bmc.2018.10.043 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine