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Compound Detail

CHEMBL88087

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COc1ccc(OC)c(C(O)CNC(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88087
Phase Preclinical
Structure Type MOL
InChI Key WOWWZPINVKBZJV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
1.74
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H21NO3
MW 239.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.36

Activity Summary

Kd 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 Kd 4.77 4.77 16982.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 16982.44 nM 4.77 Inhibition of beta adrenergic receptor on isolated guinea pig atria against isop... 6827543

Literature References

PubMed DOI Target Context # Activities
6827543 10.1021/jm00356a026 Adrenergic receptor alpha-1 3
6827543 10.1021/jm00356a026 Adrenergic receptor beta 2

Data from ChEMBL 36 via Core Engine