Compound Detail
CHEMBL3342215
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COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CCC(=O)OCc1ccc(OCc3c(-c5ccccc5)no[n+]3[O-])cc1)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL3342215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZGGJCJBOGJODL-WDIUZOAUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
818.8
MW (Da)
1.94
ALogP
17
HBA
3
HBD
254.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 380.0 | nM | 6.42 | Inhibition of LPS-induced NO production in C57BL/6 mouse macrophages preincubate... | 25179783 |
| ADMET | IC50 | = | 820.0 | nM | 6.09 | 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