Compound Detail
CHEMBL1515
METHIMAZOLE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1515 |
| Name | METHIMAZOLE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | PMRYVIKBURPHAH-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
5
Targets
11
Activities
2
Assay Types
23
PK Parameters
20
Publications
8
Known Names
8
Indications
1
Mechanisms
Molecular Properties
114.2
MW (Da)
0.71
ALogP
3
HBA
1
HBD
17.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1950 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Thyroid peroxidase inhibitor | INHIBITOR | Thyroid peroxidase | ✓ | ✓ |
Indications
Hyperthyroidism Thyroid Diseases Graves Ophthalmopathy Dermatomyositis Glioblastoma Graves Disease Polymyositis Gliosarcoma
ATC Classification
H03BB02
thiamazole
Level 1: SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
Level 2: THYROID THERAPY
H03BB52
thiamazole, combinations
Level 1: SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
Level 2: THYROID THERAPY
Activity Summary
IC50 8 meas. best 6.29
Ki 3 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lactoperoxidase CHEMBL5898 | IC50 | 6.29 | 5.61 | 510.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Lactoperoxidase CHEMBL2295561 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
| Dopamine beta-hydroxylase CHEMBL4702 | Ki | 4.35 | 4.35 | 45000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 128000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 585000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 149000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 8.7 | ml/hr | Mus musculus |
| CL | 10.7 | ml/hr | Mus musculus |
| CL | 8.9 | ml/hr | Mus musculus |
| Cmax | 672681.09 | nM | Mus musculus |
| Cmax | 588595.95 | nM | Mus musculus |
| Cmax | 608741.35 | nM | Mus musculus |
| Cmax | 423929.23 | nM | Mus musculus |
| F | 93.0 | % | Homo sapiens |
| MRT | 3.8 | hr | Homo sapiens |
| T1/2 | 2.4 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 4.3 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| Tmax | 0.6 | hr | Mus musculus |
| Tmax | 0.6 | hr | Mus musculus |
| Tmax | 0.6 | hr | Mus musculus |
| Tmax | 0.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lactoperoxidase | IC50 | = | 510.0 | nM | 6.29 | Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 2... | 38716896 |
| NON-PROTEIN TARGET | IC50 | = | 5600.0 | nM | 5.25 | Antioxidant activity assessed as inhibition of lactoperoxidase-catalyzed oxidati... | 18529045 |
| Lactoperoxidase | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L... | - |
| Lactoperoxidase | IC50 | = | 11800.0 | nM | 4.93 | Inhibition of lactoperoxidase-catalyzed iodination of L-tyrosine assessed as 3,5... | 18954039 |
| No relevant target | IC50 | = | 23900.0 | nM | 4.62 | Antioxidant activity assessed as inhibition of peroxynitrite mediated L-tyrosine... | 38716896 |
| Dopamine beta-hydroxylase | Ki | = | 45000.0 | nM | 4.35 | Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5 | 3783606 |
Literature References
Data from ChEMBL 36 via Core Engine