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Compound Detail

CHEMBL156147

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CC(C)NCC(O)COC(=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156147
Phase Preclinical
Structure Type MOL
InChI Key NSOWWSRAVDMEOZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
1.26
ALogP
5
HBA
2
HBD
58.6
PSA (Ų)
0.74
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 C11H17NO3S
MW 243.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.03

Activity Summary

Kd 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 Kd 6.33 6.33 467.7 1
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 467.74 nM 6.33 Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig tr... 2882026
Beta-1 adrenergic receptor Kd = 1584.89 nM 5.8 Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig at... 2882026

Literature References

PubMed DOI Target Context # Activities
2882026 10.1021/jm00387a006 Beta-1 adrenergic receptor 2
2882026 10.1021/jm00387a006 Beta-2 adrenergic receptor 2
2882026 10.1021/jm00387a006 Unchecked 1

Data from ChEMBL 36 via Core Engine