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Compound Detail

CHEMBL38486

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COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38486
Phase Preclinical
Structure Type MOL
InChI Key ZFLBZHXQAMUEFS-KUHUBIRLSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
3.15
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClNO4
MW 377.87
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 7.52
Ki 3 meas. best 8.49
EC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.49 8.49 3.2 1
Beta-3 adrenergic receptor
CHEMBL4031
 EC50 7.8 7.8 16.0 1
Beta-2 adrenergic receptor
CHEMBL3754
 IC50 7.52 7.52 30.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 IC50 7.23 6.765 59.0 2
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.77 6.77 170.0 1
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.38 6.38 420.0 1
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 3.2 nM 8.49 Ability to bind to human Beta-2 adrenergic receptor using membranes of stably tr... -
Beta-3 adrenergic receptor EC50 = 16.0 nM 7.8 In vitro beta-adrenergic activity against beta-3 adrenergic receptor in rat epid... 1354264
Beta-2 adrenergic receptor IC50 = 30.0 nM 7.52 Compound was evaluated for its binding affinity towards Beta-2 adrenergic recept... 1354264
Beta-1 adrenergic receptor IC50 = 59.0 nM 7.23 Compound was evaluated for its binding affinity towards Beta-1 adrenergic recept... 1354264
Beta-1 adrenergic receptor Ki = 170.0 nM 6.77 Ability to bind to human Beta-1 adrenergic receptor using membranes of stably tr... -
Beta-3 adrenergic receptor EC50 = 420.0 nM 6.38 Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta... -
Beta-1 adrenergic receptor IC50 = 500.0 nM 6.3 In vitro beta-adrenergic activity against beta-1 adrenergic receptor by the inhi... 1354264
Beta-3 adrenergic receptor Ki = 1150.0 nM 5.94 Ability to bind to human Beta-3 adrenergic receptor using membranes of stably tr... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00266-7 Beta-3 adrenergic receptor 3
1354264 10.1021/jm00094a025 Beta-1 adrenergic receptor 2
1354264 10.1021/jm00094a025 Beta-3 adrenergic receptor 1
1354264 10.1021/jm00094a025 Adrenergic receptor alpha-1 1
1354264 10.1021/jm00094a025 Beta-2 adrenergic receptor 1
- 10.1016/S0960-894X(97)00266-7 Beta-1 adrenergic receptor 1
- 10.1016/S0960-894X(97)00266-7 Beta-2 adrenergic receptor 1
- 10.1016/S0960-894X(97)00266-7 Adrenergic receptor beta; ADRB1 & ADRB3 1
- 10.1016/S0960-894X(97)00266-7 Beta-2 adrenergic receptor and beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine