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Compound Detail

CHEMBL264723

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COc1ccc(CCNCC(O)COC(=O)c2cccc(C)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264723
Phase Preclinical
Structure Type MOL
InChI Key IWXWOEASCMPJLS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.36
ALogP
6
HBA
2
HBD
77.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO5
MW 373.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

Kd 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 Kd 6.9 6.75 125.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 125.89 nM 6.9 In Vitro inhibition of the beta adrenergic receptor in guinea pig atria 6146718
Adrenergic receptor beta Kd = 251.19 nM 6.6 In vitro blocking of beta adrenergic receptor in guinea pig trachea 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