Compound Detail
CHEMBL3593725
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Basic Information
| ChEMBL ID | CHEMBL3593725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRSDXBYSJFQJIG-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
2.91
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 11000.0 | nM | 4.96 | Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor e... | 27265687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26197353 | 10.1021/acs.jmedchem.5b00428 | Mycobacterium tuberculosis | 54 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | Alpha-2A adrenergic receptor | 3 |
| 26197353 | 10.1021/acs.jmedchem.5b00428 | Unchecked | 2 |
| 26197353 | 10.1021/acs.jmedchem.5b00428 | PBMC | 1 |
| 26197353 | 10.1021/acs.jmedchem.5b00428 | Mycolicibacterium smegmatis | 1 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | K562 | 1 |
| 28039773 | 10.1016/j.ejmech.2016.12.042 | Mycolicibacterium smegmatis | 1 |
| 28039773 | 10.1016/j.ejmech.2016.12.042 | Mycobacterium tuberculosis variant bovis | 1 |
| 28039773 | 10.1016/j.ejmech.2016.12.042 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine