MEQUINOL
ID: CHEMBL544
Name: MEQUINOL
Max Phase:
Approved
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First Approval: 1999
Molecular Formula: C7H8O2
Molecular Weight: 124.14
Molecule Type: Small molecule
Synonyms and Trade Names:
4HA
4-HYDROXYANISOLE
4-METHOXYPHENOL
BMS-181158
HQMME; HYDROXYQUINONE METHYL ETHER
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL544
5
Showing 1-1
out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Tyrosinase inhibitor
|
INHIBITOR
|
Tyrosinase
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
Showing 1-1
out of 1 records
Bioactivity Summary
Total
116
GI50
LogP
Potency
Activity
Inhibition
log(1/ID50)
Hepatotoxicity
IC50
Kcat
Kcat/Km
Km
LogD
AC50
Ac50
DC50
K
Log 1/C
Log PNalk
Log k' w
log Ks
Other
Assay Summary
Total
112
F - Functional
P - Physicochemical
A - ADME
B - Binding
Target Summary
Total
73
N/A
Enzyme
Epigenetic regulator
Secreted protein
Transcription factor
Histogram Settings
|
Total
18
Journal:
J Med Chem
N/A
Bioorg Med Chem
Annu Rev Pharmacol Toxicol
J Agric Food Chem
Chem Res Toxicol
Bioorg Med Chem Lett
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with MEQUINOL (CHEMBL544). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not MEQUINOL (CHEMBL544) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
124.14
Molecular Weight (Monoisotopic):
124.0524
AlogP:
1.40
#Rotatable Bonds:
1
Polar Surface Area:
29.46
Molecular Species:
NEUTRAL
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.94
CX Basic pKa:
--
CX LogP:
1.51
CX LogD:
1.51
Aromatic Rings:
1
Heavy Atoms:
9
QED Weighted:
0.61
Np Likeness Score:
0.37
UniChem Connectivity Layer Cross References for
CHEMBL544
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL174539 | ||||
| DB08605 | ||||
| TDB | ||||
| 6760772 | ||||
| SCHEMBL19713096 |
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