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Compound Detail

CHEMBL1940832

MILVETEROL
🧪 Phase II
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🧪 Phase II
O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940832
Name MILVETEROL
Phase Phase II
Structure Type MOL
InChI Key BMKINZUHKYLSKI-DQEYMECFSA-N

Known Names

GSK-159797 Gsk159797 Milveterol TD3327
4
Targets
12
Activities
2
Assay Types
1
PK Parameters
13
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

435.5
MW (Da)
2.97
ALogP
6
HBA
6
HBD
113.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -terol
USAN Year 2005

Extended Properties

Molecular Formula C25H29N3O4
MW 435.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.29

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-2 adrenergic receptor agonist AGONIST Beta-2 adrenergic receptor ✓ ✓

Indications

Pulmonary Disease, Chronic Obstructive

Activity Summary

EC50 9 meas. best 10.3
Ki 3 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 10.3 10.3 0.1 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 10.2 9.84 0.1 5
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.5 8.5 3.2 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.6 7.6 25.1 2
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.4 7.4 39.8 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.05012 nM 10.3 Agonist activity at beta2 receptor in guinea pig trachea assessed as fast onset ... 24813741
Beta-2 adrenergic receptor EC50 = 0.0631 nM 10.2 Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cell... 22178551
Beta-2 adrenergic receptor EC50 = 0.0631 nM 10.2 Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulati... 24813741
Beta-2 adrenergic receptor EC50 = 0.0631 nM 10.2 Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP a... 24835980
Beta-2 adrenergic receptor EC50 = 0.5012 nM 9.3 Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B c... 22178551
Beta-2 adrenergic receptor EC50 = 0.5012 nM 9.3 Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cA... 24835980
Beta-2 adrenergic receptor Ki = 3.162 nM 8.5 Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by li... 24813741
Beta-2 adrenergic receptor Ki = 3.162 nM 8.5 Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expre... 24835980
Beta-1 adrenergic receptor EC50 = 25.12 nM 7.6 Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cell... 22178551
Beta-1 adrenergic receptor EC50 = 25.12 nM 7.6 Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP a... 24835980
Beta-3 adrenergic receptor EC50 = 39.81 nM 7.4 Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP a... 24835980
Beta-1 adrenergic receptor Ki = 10000.0 nM 5.0 Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by li... 24813741

Literature References

PubMed DOI Target Context # Activities
22178551 10.1016/j.bmcl.2011.11.072 Beta-2 adrenergic receptor 4
24835980 10.1016/j.bmcl.2014.04.095 Beta-2 adrenergic receptor 4
24813741 10.1016/j.bmcl.2014.04.069 Beta-2 adrenergic receptor 3
- 10.6019/CHEMBL3301361 ADMET 3
22178551 10.1016/j.bmcl.2011.11.072 Cavia porcellus 2
22178551 10.1016/j.bmcl.2011.11.072 Beta-1 adrenergic receptor 1
22178551 10.1016/j.bmcl.2011.11.072 Unchecked 1
24813741 10.1016/j.bmcl.2014.04.069 Beta-1 adrenergic receptor 1
24813741 10.1016/j.bmcl.2014.04.069 Unchecked 1
- 10.6019/CHEMBL3301361 No relevant target 1
24835980 10.1016/j.bmcl.2014.04.095 Unchecked 1
24835980 10.1016/j.bmcl.2014.04.095 Beta-1 adrenergic receptor 1
24835980 10.1016/j.bmcl.2014.04.095 Beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine