Compound Detail
CHEMBL4521833
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Basic Information
| ChEMBL ID | CHEMBL4521833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDDDOLQEZBJWFZ-LZCJLJQNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
250.2
MW (Da)
1.00
ALogP
6
HBA
3
HBD
144.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 7.26 | 7.13 | 55.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 55.35 | nM | 7.26 | Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation prei... | 27463695 |
| Catechol O-methyltransferase | IC50 | = | 100.71 | nM | 7.0 | Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation pre... | 27463695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Catechol O-methyltransferase | 2 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Unchecked | 1 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine