Compound Detail
CHEMBL208063
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C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CCC23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL208063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVCSMAZYWOQCBW-UHYXHLJDSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.77
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keratinocyte CHEMBL613995 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 130.88 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 278.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keratinocyte | IC50 | = | 1.9 | nM | 8.72 | Antiproliferative activity against human keratinocyte assessed as inhibition of ... | 16630723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16630723 | 10.1016/j.bmcl.2006.03.014 | Mus musculus | 2 |
| 16630723 | 10.1016/j.bmcl.2006.03.014 | Keratinocyte | 2 |
| 16630723 | 10.1016/j.bmcl.2006.03.014 | Rattus norvegicus | 2 |
| 16630723 | 10.1016/j.bmcl.2006.03.014 | Vitamin D3 receptor | 1 |
| 16630723 | 10.1016/j.bmcl.2006.03.014 | Liver microsomes | 1 |
| 16630723 | 10.1016/j.bmcl.2006.03.014 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine