Compound Detail
CHEMBL13644
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Basic Information
| ChEMBL ID | CHEMBL13644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMVGXBXUDFUBCN-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.15
ALogP
3
HBA
0
HBD
6.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cerebral cortex alpha adrenergic receptor CHEMBL2111420 | IC50 | 8.7 | 8.0733 | 2.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Adrenergic receptor alpha CHEMBL2094111 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Histamine H2 receptor CHEMBL2882 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cerebral cortex alpha adrenergic receptor | IC50 | = | 2.0 | nM | 8.7 | In vitro binding affinity towards alpha-adrenoceptor of calf cortex membrane Sit... | 6192241 |
| Cerebral cortex alpha adrenergic receptor | IC50 | = | 3.0 | nM | 8.52 | In vitro binding affinity towards alpha-adrenoceptor of calf cortex membrane Sit... | 6192241 |
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | In vitro antihistamine activity, by activation of guinea pig cerebral cortex ade... | 6192241 |
| Cerebral cortex alpha adrenergic receptor | IC50 | = | 100.0 | nM | 7.0 | In vitro binding affinity of alpha-adrenoceptor by interacting with high affinit... | 6192241 |
| Adrenergic receptor alpha | IC50 | = | 300.0 | nM | 6.52 | In vitro binding affinity towards alpha-adreno ceptor of rat forebrain using [3H... | 6192241 |
| Histamine H2 receptor | IC50 | = | 7200.0 | nM | 5.14 | In vitro antihistamine activity by activation of 4-methylhistamine mediated by H... | 6192241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6192241 | 10.1021/jm00362a006 | Cerebral cortex alpha adrenergic receptor | 3 |
| 6192241 | 10.1021/jm00362a006 | Mus musculus | 2 |
| 6192241 | 10.1021/jm00362a006 | Adrenergic receptor alpha | 1 |
| 6192241 | 10.1021/jm00362a006 | Unchecked | 1 |
| 6192241 | 10.1021/jm00362a006 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine