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Compound Detail

CHEMBL7725

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Cc1cc(N)ccc1C(=O)OCC(O)CNC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7725
Phase Preclinical
Structure Type MOL
InChI Key GOZNUEPRBBHGDD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
1.48
ALogP
5
HBA
3
HBD
84.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24N2O3
MW 280.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.41

Activity Summary

Kd 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 Kd 8.4 8.1 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 3.981 nM 8.4 In vitro blocking of beta adrenergic receptor in guinea pig trachea 6146718
Adrenergic receptor beta Kd = 15.85 nM 7.8 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 2
6146718 10.1021/jm00374a013 Unchecked 1

Data from ChEMBL 36 via Core Engine