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Compound Detail

CHEMBL387825

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C[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387825
Phase Preclinical
Structure Type MOL
InChI Key GGCAKMLDJKMBIK-SJKOYZFVSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
2.35
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.66
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 C17H21NO3
MW 287.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.28

Activity Summary

Ki 7 meas. best 4.64
Kd 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 4.64 4.64 22909.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 4.64 4.64 22908.7 3
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.11 4.11 77491.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 22909.0 nM 4.64 Beta2-AR Binding Assay: HEK 293 cells stability transfected with cDNA encoding h... -
Beta-2 adrenergic receptor Kd = 22909.0 nM 4.64 Beta-2 AR binding assay: HEK 293 cells stability transfected with cDNA encoding ... -
Beta-2 adrenergic receptor Ki = 23100.0 nM 4.64 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 22908.68 nM 4.64 Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in ... 17506540
Beta-2 adrenergic receptor Ki = 23125.0 nM 4.64 Beta1-AR Binding Assay: Beta1-AR binding was done on rat cortical membrane follo... -
Beta-1 adrenergic receptor Ki = 77500.0 nM 4.11 Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley ... 17506540
Beta-1 adrenergic receptor Ki = 77491.0 nM 4.11 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