Compound Detail
CHEMBL89320
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Basic Information
| ChEMBL ID | CHEMBL89320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYLFOUFNUBQBGP-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
197.2
MW (Da)
1.12
ALogP
5
HBA
1
HBD
89.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.87
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2176837 | Ki | 4.87 | 4.815 | 13500.0 | 2 |
| Catechol O-methyltransferase CHEMBL2176837 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | Ki | = | 13500.0 | nM | 4.87 | Compound was evaluated for reversible inhibition of Catechol O-methyltransferase... | 1469689 |
| Catechol O-methyltransferase | Ki | = | 17200.0 | nM | 4.76 | Compound was evaluated for reversible inhibition of Catechol O-methyltransferase... | 1469689 |
| Catechol O-methyltransferase | IC50 | = | 34000.0 | nM | 4.47 | In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partial... | 1469689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1469689 | 10.1021/jm00102a011 | Catechol O-methyltransferase | 4 |
| 7069704 | 10.1021/jm00345a012 | Catechol O-methyltransferase | 2 |
Data from ChEMBL 36 via Core Engine