Compound Detail
CHEMBL169891
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Basic Information
| ChEMBL ID | CHEMBL169891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRBDMOJXCREXNN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
180.1
MW (Da)
0.88
ALogP
5
HBA
2
HBD
107.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 30.0 | nM | 7.52 | 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