Compound Detail
CHEMBL379270
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Basic Information
| ChEMBL ID | CHEMBL379270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUBQYKBROJDDDI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.80
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.27
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | EC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | EC50 | = | 5400.0 | nM | 5.27 | Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction | 16513345 |
| Human immunodeficiency virus | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of HIV replication by recombinant virus assay | 16713260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Human immunodeficiency virus | 2 |
| 16513345 | 10.1016/j.bmcl.2006.02.003 | Alpha-1D adrenergic receptor | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Unchecked | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | ADMET | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Protein Tat | 1 |
| 16713260 | 10.1016/j.bmcl.2006.04.087 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine