Compound Detail
CHEMBL3623476
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CCCSc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3623476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEMWCTQCDCGVGP-ASPHORIHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
1.11
ALogP
13
HBA
4
HBD
184.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 660.0 | nM | 6.18 | Antiplatelet activity against ADP-induced human platelet in platelet rich plasma... | 34458743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34458743 | 10.1039/D1MD00128K | Unchecked | 3 |
| 26364944 | 10.1016/j.bmcl.2015.09.002 | NON-PROTEIN TARGET | 1 |
| 26364944 | 10.1016/j.bmcl.2015.09.002 | A549 | 1 |
Data from ChEMBL 36 via Core Engine