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Compound Detail

CHEMBL1159889

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CCC(C)c1cccc(OCC(O)CNC(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159889
Phase Preclinical
Structure Type MOL
InChI Key PPYOOTZYZMMBNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
2.94
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27NO2
MW 265.40
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.67

Activity Summary

Kd 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL3373
 Kd 7.75 7.75 17.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 17.78 nM 7.75 Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]di... 2993621

Literature References

PubMed DOI Target Context # Activities
2993621 10.1021/jm00147a037 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine