Compound Detail
CHEMBL3921827
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 | CHEMBL3921827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHHDACAEDLRJOJ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
5.63
ALogP
5
HBA
0
HBD
31.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.3981 | nM | 9.4 | Antagonist activity at human Histamine H3 receptor expressed in CHO cell membran... | 27866818 |
| Alpha-1A adrenergic receptor | Ki | = | 31.62 | nM | 7.5 | Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in... | 27866818 |
| Histamine H1 receptor | Ki | = | 79.43 | nM | 7.1 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 27866818 |
| Alpha-1B adrenergic receptor | Ki | = | 100.0 | nM | 7.0 | Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in... | 27866818 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1000.0 | nM | 6.0 | Displacement of [3H]-dofetilide from human ERG expressed in CHOK1 cell membranes... | 27866818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Histamine H1 receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Histamine H3 receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Alpha-1A adrenergic receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Alpha-1B adrenergic receptor | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | No relevant target | 1 |
| 27866818 | 10.1016/j.bmcl.2016.11.022 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine