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Compound Detail

CHEMBL1084647

VILANTEROL ACETATE
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CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084647
Name VILANTEROL ACETATE
Phase Preclinical
Structure Type MOL
InChI Key TVWAEQRFKRTYIG-JIDHJSLPSA-N
Parent Compound CHEMBL1198857
Active Moiety CHEMBL1198857
3
Targets
9
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
4.61
ALogP
6
HBA
4
HBD
91.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37Cl2NO7
MW 546.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

EC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.4 9.4 0.4 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.4 6.4 398.1 3
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.1 6.1 794.3 3

Pharmacokinetic Data

Parameter Value Units Species
CL 123.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 4.112 nM Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... 20462258
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP... 21925889
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at human beta2 adrenoceptor transfected in CHO cells assessed a... 24359185
Beta-1 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 20462258
Beta-1 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP... 21925889
Beta-1 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed a... 24359185
Beta-3 adrenergic receptor EC50 = 794.33 nM 6.1 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 20462258
Beta-3 adrenergic receptor EC50 = 794.33 nM 6.1 Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP... 21925889
Beta-3 adrenergic receptor EC50 = 794.33 nM 6.1 Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed a... 24359185

Literature References

PubMed DOI Target Context # Activities
20462258 10.1021/jm100326d Rattus norvegicus 5
24359185 10.1021/jm401532g Beta-2 adrenergic receptor 5
20462258 10.1021/jm100326d NON-PROTEIN TARGET 3
20462258 10.1021/jm100326d Beta-2 adrenergic receptor 2
20462258 10.1021/jm100326d Cavia porcellus 2
21925889 10.1016/j.bmc.2011.08.043 Beta-2 adrenergic receptor 2
20462258 10.1021/jm100326d Beta-1 adrenergic receptor 1
20462258 10.1021/jm100326d Beta-3 adrenergic receptor 1
20462258 10.1021/jm100326d Liver microsomes 1
20462258 10.1021/jm100326d ADMET 1
21925889 10.1016/j.bmc.2011.08.043 Beta-1 adrenergic receptor 1
21925889 10.1016/j.bmc.2011.08.043 Beta-3 adrenergic receptor 1
21925889 10.1016/j.bmc.2011.08.043 Liver microsomes 1
24359185 10.1021/jm401532g Beta-3 adrenergic receptor 1
24359185 10.1021/jm401532g Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine