Compound Detail
CHEMBL3342218
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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)OCc5ccc(OCc6c(-c7ccccc7)no[n+]6[O-])cc5)OC[C@]32[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL3342218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFEFKYDYEYQCFT-NZQKGVCOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
786.8
MW (Da)
2.95
ALogP
15
HBA
3
HBD
228.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of LPS-induced NO production in C57BL/6 mouse macrophages preincubate... | 25179783 |
| ADMET | IC50 | = | 3900.0 | nM | 5.41 | 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