Compound Detail
CHEMBL66550
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COc1c(C2([C@@H]3CC(=O)O[C@H]3OC3CC(C)CCC3C(C)C)SCCCS2)ccc2c1OCO2
Basic Information
| ChEMBL ID | CHEMBL66550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNOQADOBUCWVPX-KDAIQNHXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
5.81
ALogP
8
HBA
0
HBD
63.2
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GLC4 cell line CHEMBL612707 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GLC4 cell line | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783142 | 10.1021/jm00012a010 | GLC4 cell line | 1 |
Data from ChEMBL 36 via Core Engine