Compound Detail
CHEMBL3953018
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Basic Information
| ChEMBL ID | CHEMBL3953018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQZCEWUNCDOHHN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
5.12
ALogP
6
HBA
0
HBD
55.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 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 |
| Histamine H1 receptor CHEMBL231 | Ki | 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 | = | 3.162 | nM | 8.5 | Antagonist activity at human Histamine H3 receptor expressed in CHO cell membran... | 27866818 |
| Histamine H1 receptor | Ki | = | 1000.0 | nM | 6.0 | Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess... | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine