Compound Detail
CHEMBL577046
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Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL577046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJGUFLXUXLYGLH-LSCFUAHRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
1.20
ALogP
11
HBA
5
HBD
186.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 5700.0 | nM | 5.24 | Antiinflammatory activity in C57/Bl6 mouse CD4+ T cells assessed as inhibition o... | 19580286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19580286 | 10.1021/jm900538v | ADMET | 12 |
| 19580286 | 10.1021/jm900538v | NON-PROTEIN TARGET | 1 |
| 19580286 | 10.1021/jm900538v | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine