Compound Detail
CHEMBL54906
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Basic Information
| ChEMBL ID | CHEMBL54906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVIIYSDETKYVBQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
224.3
MW (Da)
2.78
ALogP
4
HBA
1
HBD
17.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.31
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Dopamine beta-hydroxylase CHEMBL4702 | IC50 | 6.31 | 6.31 | 491.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Ki | = | 160.0 | nM | 6.8 | DBH (dopamine beta-hydroxylase) activity expressed as Ki value determined by deg... | 2362264 |
| Dopamine beta-hydroxylase | IC50 | = | 491.0 | nM | 6.31 | Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH) | 2362264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2362264 | 10.1021/jm00169a006 | ADMET | 1 |
| 2362264 | 10.1021/jm00169a006 | Dopamine beta-hydroxylase | 1 |
Data from ChEMBL 36 via Core Engine