Compound Detail
CHEMBL1201320
ESOMEPRAZOLE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1201320 |
| Name | ESOMEPRAZOLE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | SUBDBMMJDZJVOS-DEOSSOPVSA-N |
| Therapeutic | ✓ Yes |
| Active Moiety | CHEMBL1201400 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
16
Publications
6
Known Names
20
Indications
Molecular Properties
345.4
MW (Da)
2.90
ALogP
5
HBA
1
HBD
83.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2001 |
| Availability | OTC |
| Chirality | Single Enantiomer |
Indications
Digestive System Diseases Duodenal Ulcer Esophageal Neoplasms Esophagitis, Peptic Gastritis Gastritis Gastroesophageal Reflux Gastrointestinal Hemorrhage Helicobacter Infections Hemorrhage Nausea Osteoarthritis Peptic Ulcer Peptic Ulcer Pre-Eclampsia Stomach Ulcer Ulcer Asthma Autistic Disorder Child Development Disorders, Pervasive
ATC Classification
A02BC05
esomeprazole
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: DRUGS FOR ACID RELATED DISORDERS
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A/WDR5 CHEMBL3883320 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 90.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A/WDR5 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of MLL1-WDR5 interaction in human MV4-11 cells assessed as reduction ... | 31923859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| 39026647 | 10.1039/d4md00244j | Albumin | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 17150362 | 10.1016/j.bmc.2006.07.068 | No relevant target | 1 |
| 17870541 | 10.1016/j.bmc.2007.08.060 | Homo sapiens | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | MV4-11 | 1 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | MOLM-13 | 1 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | K562 | 1 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | L02 | 1 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | HUVEC | 1 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | Histone-lysine N-methyltransferase 2A/WDR5 | 1 |
Data from ChEMBL 36 via Core Engine