Compound Detail
CHEMBL589586
MONOMETHYL FUMARATE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL589586 |
| Name | MONOMETHYL FUMARATE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | NKHAVTQWNUWKEO-NSCUHMNNSA-N |
| Therapeutic | ✓ Yes |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
14
Publications
6
Known Names
2
Indications
1
Mechanisms
Molecular Properties
130.1
MW (Da)
-0.20
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2020 |
| 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
Multiple Sclerosis Multiple Sclerosis, Relapsing-Remitting
Activity Summary
IC50 2 meas. best 9.02
EC50 1 meas.
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.72 | 4.72 | 18890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 0.96 | nM | 9.02 | Agonist activity at Niacin receptor (unknown origin) | 38116420 |
| Hydroxycarboxylic acid receptor 2 | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in huma... | 21167710 |
| THP-1 | IC50 | = | 18890.0 | nM | 4.72 | Inhibition of LPS-induced IL-23 production in IFN-gamma primed human THP-1 cells... | 38116420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19962903 | 10.1016/j.bmc.2009.11.021 | Unchecked | 4 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 2 | 1 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 1 | 1 |
| 21167710 | 10.1016/j.bmcl.2010.11.091 | Hydroxycarboxylic acid receptor 2 | 1 |
| 23647822 | 10.1016/j.bmc.2013.04.019 | Nuclear factor erythroid 2-related factor 2 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 32163284 | 10.1021/acs.jnatprod.9b00560 | RAW264.7 | 1 |
| 37187090 | 10.1016/j.ejmech.2023.115433 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | THP-1 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Hydroxycarboxylic acid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine