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Compound Detail

CHEMBL1159719

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CC(C)NCC(O)c1ccc(O)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159719
Phase Preclinical
Structure Type MOL
InChI Key FDKAXRPNTIXZOI-UHFFFAOYSA-N

Known Names

Du-21117
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

210.3
MW (Da)
1.01
ALogP
4
HBA
4
HBD
78.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18N2O2
MW 210.28
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.20

Activity Summary

Kd 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL3373
 Kd 5.29 5.29 5130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 5130.0 nM 5.29 Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]di... 2993621

Literature References

PubMed DOI Target Context # Activities
2836587 10.1021/jm00401a004 Beta-2 adrenergic receptor 3
2993621 10.1021/jm00147a037 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine