Compound Detail
CHEMBL4438114
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Basic Information
| ChEMBL ID | CHEMBL4438114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLYGQFYNZIQRHT-RAXLEYEMSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
1.33
ALogP
7
HBA
3
HBD
139.7
PSA (Ų)
0.23
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9467 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 162.0 | nM | 6.79 | Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by react... | - |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of FTO (unknown origin) assessed as reduction in demethylation by mea... | - |
Data from ChEMBL 36 via Core Engine