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Compound Detail

CHEMBL645

BISOPROLOL
💊 Approved Drug
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💊 Approved Drug
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL645
Name BISOPROLOL
Phase Approved
Structure Type MOL
InChI Key VHYCDWMUTMEGQY-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Bisoprolol CL 297,939 EMD 33 512
2
Targets
4
Activities
2
Assay Types
11
PK Parameters
20
Publications
3
Known Names
8
Indications

Molecular Properties

325.4
MW (Da)
2.37
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1992
Availability Prescription
Chirality Racemic

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -olol
USAN Year 1987

Extended Properties

Molecular Formula C18H31NO4
MW 325.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.86

Indications

Cardiovascular Diseases Atrial Fibrillation Hypertension Breast Neoplasms Familial Primary Pulmonary Hypertension Lecithin Cholesterol Acyltransferase Deficiency Coronary Disease Hemorrhage

ATC Classification

C07AB07
bisoprolol
Level 1: CARDIOVASCULAR SYSTEM
Level 2: BETA BLOCKING AGENTS

Activity Summary

Kd 2 meas. best 6.82
Ki 2 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 8.28 8.28 5.3 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 6.82 5.65 150.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.6 6.6 250.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.7 mL.min-1.kg-1 Homo sapiens
CL 1.4 mL.min-1.kg-1 Homo sapiens
CL 3.7 mL.min-1.kg-1 Homo sapiens
CL 3.7 mL.min-1.kg-1 Homo sapiens
CL 25.12 uL.min-1.(10^6cells)-1 Rattus norvegicus
F 80.0 % Homo sapiens
Fu 0.7 - Homo sapiens
Fu 0.66 - Homo sapiens
Fu 0.66 - Homo sapiens
MRT 11.0 hr Homo sapiens
T1/2 10.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Ki = 5.3 nM 8.28 Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T ... 31151791
Beta-2 adrenergic receptor Kd = 150.0 nM 6.82 Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR express... 27239696
Beta-2 adrenergic receptor Ki = 250.0 nM 6.6 Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell... 31151791
Beta-2 adrenergic receptor Kd = 33000.0 nM 4.48 Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR express... 27239696

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 89
31158845 10.1038/s41586-019-1291-3 ADMET 62
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20070106 10.1021/jm901371v Homo sapiens 8
19397318 10.1021/jm9003945 No relevant target 5
18426954 10.1124/dmd.108.020479 ADMET 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
31151791 10.1016/j.bmc.2019.05.034 Unchecked 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL3301361 ADMET 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
20014752 10.1021/tx900326k Hepatotoxicity 3
27239696 10.1021/acs.jmedchem.6b00358 Beta-2 adrenergic receptor 3
19445515 10.1021/jm900403j Homo sapiens 2
10891117 10.1021/jm0000564 No relevant target 2

Data from ChEMBL 36 via Core Engine