Compound Detail
CHEMBL168451
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Basic Information
| ChEMBL ID | CHEMBL168451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLRRYFLYJYRKJG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
3.45
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 400.0 | nM | 6.4 | In vitro inhibitory activity against catechol O-methyltransferase of rat brain u... | 2704029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2704029 | 10.1021/jm00124a017 | Catechol O-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine