Compound Detail
CHEMBL302952
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COc1cc([C@@H](O)[C@H]2C(=O)O[C@@H](OC3CC(C)CCC3C(C)C)[C@@H]2C(=O)c2ccc3c(c2OC)OCO3)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL302952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STFHCRUNLPKGNS-BIPAJAQJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
4.96
ALogP
11
HBA
1
HBD
128.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GLC4 cell line CHEMBL612707 | IC50 | 5.77 | 5.455 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GLC4 cell line | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
| GLC4 cell line | IC50 | = | 7200.0 | nM | 5.14 | 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 | 2 |
Data from ChEMBL 36 via Core Engine