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

CHEMBL7154

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)NCC(O)COc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7154
Phase Preclinical
Structure Type MOL
InChI Key ONXLHKFGTDDVLQ-UHFFFAOYSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

209.3
MW (Da)
1.42
ALogP
3
HBA
2
HBD
41.5
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 C12H19NO2
MW 209.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.57

Activity Summary

Kd 7 meas. best 8.77
IC50 1 meas. best 4.75
Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 8.77 8.77 1.7 1
Adrenergic receptor beta
CHEMBL2094118
 Kd 8.0 7.7 10.0 2
Beta-2 adrenergic receptor
CHEMBL5414
 Kd 7.86 7.86 13.8 1
Felis catus
CHEMBL612670
 Kd 7.35 7.02 44.7 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.77 6.77 169.8 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.75 4.75 18000.0 1
Beta-2 adrenergic receptor
CHEMBL3373
 Kd 4.27 4.27 53700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 1.698 nM 8.77 Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive ... 2903245
Adrenergic receptor beta Kd = 10.0 nM 8.0 In Vitro inhibition of the beta adrenergic receptor in guinea pig atria 6146718
Beta-2 adrenergic receptor Kd = 13.8 nM 7.86 Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, con... 2903245
Adrenergic receptor beta Kd = 39.81 nM 7.4 In vitro blocking of beta adrenergic receptor in guinea pig trachea 6146718
Felis catus Kd = 44.67 nM 7.35 In vivo inhibition of beta-1 adrenoceptor in vagotomized cat assessed as inhibit... 27636
5-hydroxytryptamine receptor 1A Ki = 169.82 nM 6.77 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
Felis catus Kd = 204.17 nM 6.69 In vivo inhibition of beta-2 adrenoceptor in chloralose-anesthetized vagotomized... 27636
Cytochrome P450 2D6 IC50 = 18000.0 nM 4.75 Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after... 15993593
Beta-2 adrenergic receptor Kd = 53700.0 nM 4.27 Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]di... 2993621

Literature References

PubMed DOI Target Context # Activities
27636 10.1021/jm00205a016 Felis catus 3
6146718 10.1021/jm00374a013 Adrenergic receptor beta 2
2993621 10.1021/jm00147a037 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
6146718 10.1021/jm00374a013 Unchecked 1
2903245 10.1021/jm00119a011 Beta-1 adrenergic receptor 1
2903245 10.1021/jm00119a011 Beta-2 adrenergic receptor 1
2903245 10.1021/jm00119a011 Unchecked 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
15993593 10.1016/j.bmcl.2005.06.007 Cytochrome P450 2D6 1
27636 10.1021/jm00205a016 Unchecked 1
27636 10.1021/jm00205a016 No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine