Compound Detail
CHEMBL4543735
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Basic Information
| ChEMBL ID | CHEMBL4543735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFXDRMQFRBWFKU-RIYZIHGNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.3
MW (Da)
2.70
ALogP
7
HBA
2
HBD
133.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 8.43 | 8.0133 | 3.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 3.715 | nM | 8.43 | Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation pre... | 27463695 |
| Catechol O-methyltransferase | IC50 | = | 3.77 | nM | 8.42 | Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation pre... | 27463695 |
| Catechol O-methyltransferase | IC50 | = | 64.81 | nM | 7.19 | Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation prei... | 27463695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27463695 | 10.1021/acs.jmedchem.6b00666 | No relevant target | 9 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Hepatocyte | 4 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Catechol O-methyltransferase | 3 |
| 30771602 | 10.1016/j.ejmech.2019.02.006 | No relevant target | 2 |
| 30771602 | 10.1016/j.ejmech.2019.02.006 | Unchecked | 1 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine