Compound Detail
CHEMBL642
ACEBUTOLOL 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL642 |
| Name | ACEBUTOLOL |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | GOEMGAFJFRBGGG-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
20
Publications
2
Known Names
5
Indications
Molecular Properties
336.4
MW (Da)
2.37
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1984 |
| Availability | Prescription |
| Chirality | Racemic |
Indications
Cardiovascular Diseases Hemangioma Heart Diseases Hypertension Vascular Diseases
ATC Classification
C07AB04
acebutolol
Level 1: CARDIOVASCULAR SYSTEM
Level 2: BETA BLOCKING AGENTS
Activity Summary
Ki 3 meas. best 6.38
IC50 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.38 | 6.38 | 422.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.14 | 6.14 | 731.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Solute carrier family 22 member 1 CHEMBL5685 | Ki | 4.02 | 4.02 | 95800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.92 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| F | 49.0 | % | Homo sapiens |
| Fu | 0.74 | - | - |
| Fu | 0.273 | - | - |
| Fu | 0.74 | - | Homo sapiens |
| Fu | 0.74 | - | Homo sapiens |
| Fu | 0.74 | - | Homo sapiens |
| MRT | 2.8 | hr | Homo sapiens |
| T1/2 | 3.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Ki | = | 422.0 | nM | 6.38 | DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) | - |
| Beta-1 adrenergic receptor | IC50 | = | 731.0 | nM | 6.14 | DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 10000.0 | nM | 5.0 | Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... | 8568799 |
| Solute carrier family 22 member 1 | Ki | = | 95800.0 | nM | 4.02 | TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells | 9655880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.5281/zenodo.13943903 | ADMET | 89 |
| 31158845 | 10.1038/s41586-019-1291-3 | ADMET | 67 |
| 16472241 | 10.2174/1570163043334794 | Hepatotoxicity | 18 |
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | Unchecked | 11 |
| 21051535 | 10.1124/dmd.110.034629 | ADMET | 9 |
| 20070106 | 10.1021/jm901371v | Homo sapiens | 8 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | NON-PROTEIN TARGET | 8 |
| 19397318 | 10.1021/jm9003945 | No relevant target | 5 |
| 12061889 | 10.1021/jm0200409 | ADMET | 5 |
| 20879794 | 10.1021/jf102525e | No relevant target | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| - | 10.1016/S0960-894X(97)00046-2 | ADMET | 4 |
| 3647 | 10.1021/jm00225a012 | Felis catus | 3 |
| 17418579 | 10.1016/j.bmc.2007.03.040 | ADMET | 3 |
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 3 |
| 8953513 | 10.1111/j.2042-7158.1996.tb05904.x | ATP-dependent translocase ABCB1 | 2 |
| 10891117 | 10.1021/jm0000564 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine