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Compound Detail

CHEMBL229620

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Oc1cc(O)cc([C@@H](O)CNCCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229620
Phase Preclinical
Structure Type MOL
InChI Key IQFFDUZWXIAVOU-INIZCTEOSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
1.96
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.61
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 C16H19NO3
MW 273.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.21

Activity Summary

Ki 9 meas. best 4.98
Kd 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 4.98 4.98 10471.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 4.98 4.98 10466.0 3
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.37 4.37 42466.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 10471.0 nM 4.98 Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding h... -
Beta-2 adrenergic receptor Kd = 10471.0 nM 4.98 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 10500.0 nM 4.98 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 10471.29 nM 4.98 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 10466.0 nM 4.98 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -
Beta-1 adrenergic receptor Ki = 42500.0 nM 4.37 Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... 17506540
Beta-1 adrenergic receptor Ki = 42466.0 nM 4.37 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -

Literature References

PubMed DOI Target Context # Activities
17506540 10.1021/jm070030d Beta-2 adrenergic receptor 2
17506540 10.1021/jm070030d Beta-1 adrenergic receptor 1
17506540 10.1021/jm070030d Unchecked 1

Data from ChEMBL 36 via Core Engine