Compound Detail
CHEMBL3105107
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COc1cccc(N)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3105107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZSUJGJGPSXMHB-XUBYYPQFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
2.27
ALogP
8
HBA
4
HBD
139.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Keratinocyte CHEMBL613995 | EC50 | 7.39 | 7.18 | 41.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 25.0 | nM | 7.6 | Immunostimulatory activity in polymorphonuclear leukocytes (unknown origin) asse... | 24332494 |
| Keratinocyte | EC50 | = | 41.0 | nM | 7.39 | Induction of proimflammatory activity in human primary epidermal keratinocytes a... | 24332494 |
| Keratinocyte | EC50 | = | 108.0 | nM | 6.97 | Induction of proimflammatory activity in human primary epidermal keratinocytes a... | 24332494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332494 | 10.1016/j.bmcl.2013.11.073 | Keratinocyte | 4 |
| 24332494 | 10.1016/j.bmcl.2013.11.073 | Unchecked | 2 |
| 24332494 | 10.1016/j.bmcl.2013.11.073 | Protein kinase C delta type | 1 |
| 24332494 | 10.1016/j.bmcl.2013.11.073 | HeLa | 1 |
| 24332494 | 10.1016/j.bmcl.2013.11.073 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine