Compound Detail
CHEMBL4776141
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Basic Information
| ChEMBL ID | CHEMBL4776141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFNQPNJGEZOKCM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
4.32
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.11 | 8.11 | 7.7 | 2 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.65 | 7.65 | 22.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3.6 | nM | 8.44 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 37418295 |
| Histamine H3 receptor | Ki | = | 7.7 | nM | 8.11 | Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T ... | 33261900 |
| Histamine H3 receptor | Ki | = | 7.7 | nM | 8.11 | Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 r... | 37418295 |
| Sigma intracellular receptor 2 | Ki | = | 22.4 | nM | 7.65 | Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assess... | 37418295 |
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 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Sigma non-opioid intracellular receptor 1 | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Histamine H3 receptor | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine