Compound Detail
CHEMBL3342213
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COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(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 | CHEMBL3342213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDGKASWBIXVVPD-ASYKHDRWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
800.8
MW (Da)
3.04
ALogP
15
HBA
2
HBD
217.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of LPS-induced NO production in C57BL/6 mouse macrophages preincubate... | 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