Compound Detail
CHEMBL3342217
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CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)OC[C@]32[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL3342217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GACAOJGJPCDGGH-PDFFLMGJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
802.8
MW (Da)
1.20
ALogP
17
HBA
3
HBD
262.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of LPS-induced NO production in C57BL/6 mouse macrophages preincubate... | 25179783 |
| ADMET | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against C57BL/6 mouse macrophages after 24 hrs by MTT assay | 25179783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25179783 | 10.1021/jm5007534 | Macrophage | 2 |
| 25179783 | 10.1021/jm5007534 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine