Compound Detail
CHEMBL5433976
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Basic Information
| ChEMBL ID | CHEMBL5433976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYUXJHZOSYXPSS-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
5.27
ALogP
4
HBA
0
HBD
49.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.35
IC50 1 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Histamine H3 receptor CHEMBL264 | IC50 | 6.67 | 6.67 | 215.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.18 | 6.18 | 653.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.7 | hr | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 4.5 | nM | 8.35 | 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]Nalpha-methylhistamine from recombinant human histamine H3 r... | 37418295 |
| Sigma intracellular receptor 2 | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assess... | 37418295 |
| Histamine H3 receptor | IC50 | = | 215.0 | nM | 6.67 | Inhibition of recombinant human histamine H3 receptor stably expressed in HEK293... | 37418295 |
| Histamine H1 receptor | Ki | = | 653.0 | nM | 6.18 | Displacement of [3H] mepyramine from human FLAG-tagged histamine H1 receptor sta... | 37418295 |
| Histamine H2 receptor | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]UR-DE257 from human FLAG-tagged histamine H2 receptor stably... | 37418295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Mus musculus | 39 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | ADMET | 8 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Histamine H3 receptor | 2 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Sigma non-opioid intracellular receptor 1 | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Sigma intracellular receptor 2 | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Unchecked | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Histamine H1 receptor | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Histamine H2 receptor | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine