Compound Detail
CHEMBL451399
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 | CHEMBL451399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAPGJDHRYBFKBD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
224.3
MW (Da)
3.15
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Ki 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.19 | 6.19 | 644.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.79 | 5.79 | 1639.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 3.162 | nM | 8.5 | Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... | 18433114 |
| Cytochrome P450 2D6 | IC50 | = | 644.0 | nM | 6.19 | Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-de... | 18433114 |
| ADMET | IC50 | = | 1639.0 | nM | 5.79 | Inhibition of CYP3A6 in human liver microsomes assessed as midazolam 1'-hydroxyl... | 18433114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18433114 | 10.1021/jm7014149 | Histamine H3 receptor | 2 |
| 18433114 | 10.1021/jm7014149 | Histamine H4 receptor | 1 |
| 18433114 | 10.1021/jm7014149 | Cytochrome P450 2D6 | 1 |
| 18433114 | 10.1021/jm7014149 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine