Compound Detail
CHEMBL1091981
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Basic Information
| ChEMBL ID | CHEMBL1091981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CATZELKZCWQOCF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.8
MW (Da)
3.72
ALogP
9
HBA
2
HBD
136.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | Ki | 7.78 | 7.78 | 16.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Rattus norvegicus |
| T1/2 | 25.0 | hr | Homo sapiens |
| T1/2 | 4.5 | hr | - |
| t1/2 | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | Ki | = | 16.6 | nM | 7.78 | Inhibition of human recombinant COMT by microplate screening assay | 20231095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20231095 | 10.1016/j.bmcl.2010.02.057 | No relevant target | 8 |
| 20231095 | 10.1016/j.bmcl.2010.02.057 | Rattus norvegicus | 1 |
| 20231095 | 10.1016/j.bmcl.2010.02.057 | Liver | 1 |
| 20231095 | 10.1016/j.bmcl.2010.02.057 | Serum | 1 |
| 20231095 | 10.1016/j.bmcl.2010.02.057 | ADMET | 1 |
| 20231095 | 10.1016/j.bmcl.2010.02.057 | Catechol O-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine