Compound Detail
CHEMBL3289429
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3289429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGGLFBHKWDZGCX-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
234.2
MW (Da)
2.26
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 3.6
Kd 1 meas. best 3.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | Kd | 3.6 | 3.6 | 251188.6 | 1 |
| Catechol O-methyltransferase CHEMBL2023 | Ki | 3.6 | 3.6 | 251000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | Kd | = | 251188.64 | nM | 3.6 | Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface pla... | 24847974 |
| Catechol O-methyltransferase | Ki | = | 251000.0 | nM | 3.6 | Inhibition of catalytic activity of human cloned COMT expressed in Escherichia c... | 24847974 |
| Catechol O-methyltransferase | Ki | = | 251188.64 | nM | 3.6 | Inhibition of catalytic activity of human cloned COMT expressed in Escherichia c... | 24847974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24847974 | 10.1021/jm500475k | Catechol O-methyltransferase | 3 |
Data from ChEMBL 36 via Core Engine