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Compound Detail

CHEMBL1691

BETAXOLOL HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1691
Name BETAXOLOL HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key CHDPSNLJFOQTRK-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL423
Active Moiety CHEMBL423

Known Names

ALO 1401-02 ALO-1401-02 ALO-140102 Betaxolol hcl Betaxolol hydrochloride Betaxolol hydrochloride component of betoptic pilo Betaxolol hydrochloride component of kerledex Betoptic Betoptic s Kerlone NSC-760048 SL 75.212-10 +3 more
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
15
Known Names
3
Indications
1
Mechanisms

Molecular Properties

307.4
MW (Da)
2.39
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1985
Availability Prescription
Chirality Racemic

Routes of Administration

Oral Topical
USAN Stem -olol
USAN Year 1983

Extended Properties

Molecular Formula C18H30ClNO3
MW 343.90
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.56

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-1 adrenergic receptor antagonist ANTAGONIST Beta-1 adrenergic receptor ✓ ✓

Indications

Glaucoma, Open-Angle Hypertension Ocular Hypertension

Activity Summary

IC50 4 meas. best 6.2
Ki 4 meas. best 7.69
Kd 3 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL3252
 Kd 8.53 8.53 3.0 2
Beta-1 adrenergic receptor
CHEMBL213
 Ki 7.69 7.69 20.6 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.61 6.61 247.9 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.55 6.55 278.4 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 6.2 6.2 627.7 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.78 5.78 1648.9 1
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 5.4 5.4 3981.1 1
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.1333 6309.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 2.951 nM 8.53 Antagonist activity was determined against beta-1 adrenergic receptor in spontan... 2884312
Beta-1 adrenergic receptor Kd = 2.951 nM 8.53 Cardioselectivity for the beta-1 adrenergic receptor was determined against isop... 2884312
Beta-1 adrenergic receptor Ki = 20.57 nM 7.69 PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentrati... -
Sigma non-opioid intracellular receptor 1 Ki = 247.91 nM 6.61 PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... -
Beta-2 adrenergic receptor Ki = 278.42 nM 6.55 PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentrati... -
Beta-2 adrenergic receptor IC50 = 627.7 nM 6.2 GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 -
Sigma intracellular receptor 2 Ki = 1648.92 nM 5.78 PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... -
Beta-1 adrenergic receptor Kd = 3981.07 nM 5.4 Cardioselectivity for the beta-1 adrenergic receptor was determined against isop... 2884312
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 346
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 340
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
2884312 10.1021/jm00389a008 Rattus norvegicus 3
19734910 10.1038/nchembio.215 Plasmodium falciparum 3
2884312 10.1021/jm00389a008 Beta-1 adrenergic receptor 3
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
2884312 10.1021/jm00389a008 Unchecked 2

Data from ChEMBL 36 via Core Engine