Compound Detail
CHEMBL2107333
DIMETHYL FUMARATE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL2107333 |
| Name | DIMETHYL FUMARATE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | LDCRTTXIJACKKU-ONEGZZNKSA-N |
| Therapeutic | ✓ Yes |
5
Targets
12
Activities
3
Assay Types
1
PK Parameters
20
Publications
27
Known Names
15
Indications
1
Mechanisms
Molecular Properties
144.1
MW (Da)
-0.11
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2013 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 inhibitor | INHIBITOR | Kelch-like ECH-associated protein 1 | ✓ | ✓ |
Indications
Immune System Diseases Multiple Sclerosis Multiple Sclerosis, Relapsing-Remitting Psoriasis Multiple Sclerosis, Chronic Progressive Multiple Sclerosis, Chronic Progressive Severe Acute Respiratory Syndrome Arthritis, Psoriatic Arthritis, Rheumatoid Cerebral Hemorrhage Ischemic Stroke Lymphoma, T-Cell, Cutaneous Sleep Apnea, Obstructive Gliosarcoma Leukemia, Lymphocytic, Chronic, B-Cell
ATC Classification
L04AX07
dimethyl fumarate
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: IMMUNOSUPPRESSANTS
Activity Summary
EC50 5 meas. best 5.29
IC50 4 meas. best 6.89
Ki 3 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.29 | 5.195 | 5114.0 | 2 |
| Keap1/Nrf2 CHEMBL3038498 | EC50 | 5.29 | 5.29 | 5110.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.67 | 4.665 | 21300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 130.0 | nM | 6.89 | Agonist activity at Niacin receptor (unknown origin) | 38116420 |
| Keap1/Nrf2 | EC50 | = | 5110.0 | nM | 5.29 | Activation of NRF2 in human U2OS cells co-expressing Keap1 (unknown origin) asse... | 31670201 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 5114.0 | nM | 5.29 | Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction... | 37187090 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 7930.0 | nM | 5.1 | Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nu... | 38116420 |
| THP-1 | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of LPS-induced IL-23 production in IFN-gamma primed human THP-1 cells... | 38116420 |
| Unchecked | Ki | = | 21300.0 | nM | 4.67 | Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am... | 28236590 |
| Unchecked | Ki | = | 21700.0 | nM | 4.66 | Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am... | 28236590 |
Literature References
Data from ChEMBL 36 via Core Engine