Compound Detail
CHEMBL3342212
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COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)CCC(=O)OCc5ccc(OCc6c(-c7ccccc7)no[n+]6[O-])cc5)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL3342212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOZMOEPGFWRRHO-MPPVNBQVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
900.9
MW (Da)
2.89
ALogP
18
HBA
2
HBD
260.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 47.0 | nM | 7.33 | Inhibition of LPS-induced NO production in C57BL/6 mouse macrophages preincubate... | 25179783 |
| ADMET | IC50 | = | 150.0 | nM | 6.82 | 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 | 3 |
| 25179783 | 10.1021/jm5007534 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine