Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1160694

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)NC[C@H](O)COc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160694
Phase Preclinical
Structure Type MOL
InChI Key BTOQOGYPRARWDT-VIFPVBQESA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
0.84
ALogP
5
HBA
4
HBD
82.0
PSA (Ų)
0.55
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 C12H19NO4
MW 241.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.12

Activity Summary

EC50 7 meas. best 6.6
Ki 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.92 7.92 12.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 7.85 7.85 14.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.6 6.4 251.2 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.5 6.225 316.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 12.0 nM 7.92 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-1 adrenergic receptor Ki = 14.0 nM 7.85 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379
Beta-2 adrenergic receptor EC50 = 251.19 nM 6.6 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 630.96 nM 6.2 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 630.96 nM 6.2 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 794.33 nM 6.1 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379

Literature References

PubMed DOI Target Context # Activities
31042379 10.1021/acs.jmedchem.9b00349 Beta-1 adrenergic receptor 9
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 8
3005570 10.1021/jm00152a017 Erythrocyte beta receptor 1

Data from ChEMBL 36 via Core Engine