Compound Detail
CHEMBL198628
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Basic Information
| ChEMBL ID | CHEMBL198628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEMQRBWIIUEHRF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
2.82
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 5.7 | 5.55 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against COMT in rat liver | 16335931 |
| Catechol O-methyltransferase | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory activity against COMT in rat brain | 16335931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335931 | 10.1021/jm0580454 | Catechol O-methyltransferase | 13 |
Data from ChEMBL 36 via Core Engine