Compound Detail
CHEMBL3105099
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CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1NCc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3105099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVHWWLAVDGTJHX-QXVRDAQFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
4.29
ALogP
7
HBA
4
HBD
116.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keratinocyte CHEMBL613995 | EC50 | 8.92 | 8.87 | 1.2 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.07 | 8.07 | 8.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keratinocyte | EC50 | = | 1.2 | nM | 8.92 | Induction of proimflammatory activity in human primary epidermal keratinocytes a... | 24332494 |
| Keratinocyte | EC50 | = | 1.5 | nM | 8.82 | Induction of proimflammatory activity in human primary epidermal keratinocytes a... | 24332494 |
| Unchecked | EC50 | = | 8.6 | nM | 8.07 | Immunostimulatory activity in polymorphonuclear leukocytes (unknown origin) asse... | 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