Compound Detail
CHEMBL3350388
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CC(Oc1cccc(OC2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3350388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHQBSSXHCHYQFM-QQTZHGPQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.13
ALogP
7
HBA
1
HBD
92.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 740.0 | nM | 6.13 | In vitro concentration of compound required to inhibit LPS-induced B cell prolif... | 15999998 |
| T-cell | IC50 | = | 8600.0 | nM | 5.07 | In vitro concentration of compound required to inhibit ConA-induced T cell proli... | 15999998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15999998 | 10.1021/jm048979c | Mus musculus | 3 |
| 15999998 | 10.1021/jm048979c | T-cell | 1 |
| 15999998 | 10.1021/jm048979c | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine