Compound Detail
CHEMBL3600402
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C=C(C)C(CCC(C)(C)O)Cc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)[C@H]3c1cc(O)cc(O)c1)C(=O)C[C@@H](c1ccc(O)cc1O)O2
Basic Information
| ChEMBL ID | CHEMBL3600402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBBVSWDIGPICDG-CMDBODPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
668.7
MW (Da)
7.18
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.49 | 4.49 | 32700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 32700.0 | nM | 4.49 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 26073007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26073007 | 10.1016/j.bmcl.2015.05.062 | RAW264.7 | 2 |
Data from ChEMBL 36 via Core Engine