Compound Detail
CHEMBL4750996
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Basic Information
| ChEMBL ID | CHEMBL4750996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSQXDRFQNCOTQI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
435.9
MW (Da)
4.56
ALogP
5
HBA
0
HBD
45.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.16 | 5.16 | 6860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 22.98 | nM | 7.64 | Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T ... | 33261900 |
| Histamine H1 receptor | Ki | = | 6860.0 | nM | 5.16 | Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co... | 33261900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33261900 | 10.1016/j.ejmech.2020.113041 | Histamine H3 receptor | 7 |
| 33261900 | 10.1016/j.ejmech.2020.113041 | Cytochrome P450 3A4 | 1 |
| 33261900 | 10.1016/j.ejmech.2020.113041 | Histamine H1 receptor | 1 |
| 33261900 | 10.1016/j.ejmech.2020.113041 | Histamine H2 receptor | 1 |
| 33261900 | 10.1016/j.ejmech.2020.113041 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine