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Compound Detail

CHEMBL7307

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CCCOc1cccc(C(=O)OCC(O)CNC(C)C)c1

Basic Information

ChEMBL ID CHEMBL7307
Phase Preclinical
Structure Type MOL
InChI Key WAFVFVPVLRRPPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
1.99
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO4
MW 295.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.57

Activity Summary

Kd 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
Kd 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 251.19 nM 6.6 In Vitro inhibition of the beta adrenergic receptor in guinea pig atria 6146718

Literature References

PubMed DOI Target Context # Activities
6146718 10.1021/jm00374a013 Adrenergic receptor beta 1

Data from ChEMBL 36 via Core Engine