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Compound Detail

CHEMBL3039518

BATEFENTEROL
🧪 Phase II
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🧪 Phase II
COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3039518
Name BATEFENTEROL
Phase Phase II
Structure Type MOL
InChI Key URWYQGVSPQJGGB-DHUJRADRSA-N

Known Names

Batefenterol GSK-961081 GSK-961081A GSK961081 GSK961081A TD-5959
4
Targets
9
Activities
3
Assay Types
5
PK Parameters
20
Publications
6
Known Names
1
Indications
3
Mechanisms

Molecular Properties

740.3
MW (Da)
6.43
ALogP
9
HBA
6
HBD
165.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -terol
USAN Year 2013

Extended Properties

Molecular Formula C40H42ClN5O7
MW 740.26
Aromatic Rings 5
Heavy Atoms 53
NP-Likeness -0.71

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-2 adrenergic receptor agonist AGONIST Beta-2 adrenergic receptor ✓ ✓
Muscarinic acetylcholine receptor M2 antagonist ANTAGONIST Muscarinic acetylcholine receptor M2 ✓ ✓
Muscarinic acetylcholine receptor M3 antagonist ANTAGONIST Muscarinic acetylcholine receptor M3 ✓ ✓

Indications

Pulmonary Disease, Chronic Obstructive

Activity Summary

EC50 6 meas. best 9.6
IC50 2 meas. best 8.8
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.6 9.0567 0.3 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 8.8 8.8 1.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.7 8.7 2.0 1
Cavia porcellus
CHEMBL369
 EC50 8.0 7.6333 10.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.01 6.01 986.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 75.33 mL.min-1.kg-1 Rattus norvegicus
F 0.45 % Rattus norvegicus
T1/2 0.1883 hr Homo sapiens
T1/2 0.18 hr Rattus norvegicus
T1/2 0.05 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.2512 nM 9.6 Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... 25629394
Beta-2 adrenergic receptor EC50 = 0.2512 nM 9.6 Agonist activity at human beta2 adrenoceptor 30682248
Muscarinic acetylcholine receptor M3 IC50 = 1.585 nM 8.8 Antagonist activity at human M3 receptor 30682248
Muscarinic acetylcholine receptor M3 Ki = 1.995 nM 8.7 Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cell... 25629394
Cavia porcellus EC50 = 10.0 nM 8.0 Bronchoprotection in male Duncan Hartley guinea pig bronchoconstriction einthove... 25629394
Beta-2 adrenergic receptor EC50 = 10.63 nM 7.97 GPCR PRESTO-Tango dose-response in agonist mode with target: ADRB2 -
Cavia porcellus EC50 = 25.0 nM 7.6 Bronchoprotection in male Duncan Hartley guinea pig bronchoconstriction einthove... 25629394
Cavia porcellus EC50 = 50.0 nM 7.3 Bronchoprotection in male Duncan Hartley guinea pig bronchoconstriction einthove... 25629394
Muscarinic acetylcholine receptor M2 IC50 = 986.67 nM 6.01 GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
25629394 10.1021/jm501915g Cavia porcellus 11
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 8
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 8
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 8
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 8
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 8
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 8
- 10.6019/CHEMBL5209801 Apelin receptor 8
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 8
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 8
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 8
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 8
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 8
- 10.6019/CHEMBL5058564 HEK-293T 6

Data from ChEMBL 36 via Core Engine