Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL768

ESMOLOL
💊 Approved Drug
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
💊 Approved Drug
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL768
Name ESMOLOL
Phase Approved
Structure Type MOL
InChI Key AQNDDEOPVVGCPG-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

ASL-8052-001 Esmolol
3
Targets
6
Activities
3
Assay Types
5
PK Parameters
20
Publications
2
Known Names
13
Indications

Molecular Properties

295.4
MW (Da)
1.53
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1986
Availability Prescription
Chirality Racemic

Routes of Administration

Parenteral

Flags

Withdrawn Natural Product
USAN Stem -olol
USAN Year 1983

Extended Properties

Molecular Formula C16H25NO4
MW 295.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.24

Indications

Cardiovascular Diseases Cerebral Arterial Diseases Coronary Disease Intracranial Aneurysm Respiratory Distress Syndrome Shock, Septic Atrial Fibrillation Pain Sinusitis Brain Neoplasms Ovarian Cysts Reperfusion Injury Aging

ATC Classification

C07AB09
esmolol
Level 1: CARDIOVASCULAR SYSTEM
Level 2: BETA BLOCKING AGENTS

Activity Summary

Kd 3 meas. best 7.0
IC50 2 meas. best 6.71
Ki 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 7.0 7.0 100.0 2
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.94 6.94 113.7 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 6.71 6.71 197.0 1
Beta-2 adrenergic receptor
CHEMBL5414
 Kd 5.2 5.2 6309.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 290.0 mL.min-1.kg-1 Homo sapiens
Fu 0.59 - Homo sapiens
MRT 0.07 hr Homo sapiens
T1/2 3.5 hr Homo sapiens
T1/2 0.15 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 100.0 nM 7.0 Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparatio... 6130154
Beta-1 adrenergic receptor Kd = 100.0 nM 7.0 Activity at beta-1 adrenergic receptor 1361581
Beta-1 adrenergic receptor Ki = 113.7 nM 6.94 DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) -
Beta-1 adrenergic receptor IC50 = 197.0 nM 6.71 DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) -
Beta-2 adrenergic receptor Kd = 6309.57 nM 5.2 Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation 6130154

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 332
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
18426954 10.1124/dmd.108.020479 ADMET 4
6130154 10.1021/jm00354a003 Beta-1 adrenergic receptor 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
32216987 10.1016/j.bmc.2020.115404 SK-MEL-5 2
32216987 10.1016/j.bmc.2020.115404 SK-MEL-28 2
32216987 10.1016/j.bmc.2020.115404 A-375 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
3398002 10.1021/jm00403a028 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2

Data from ChEMBL 36 via Core Engine