Compound Detail
CHEMBL303690
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COc1cc([C@@H](O)[C@H]2C(=O)O[C@@H](OC3CC(C)CCC3C(C)C)[C@@H]2C2(c3ccc4c(c3OC)OCO4)SCCCS2)cc(OC)c1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL303690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFTYWSSWSSIOJF-RRMJTLBESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
8.37
ALogP
12
HBA
1
HBD
111.1
PSA (Ų)
0.17
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GLC4 cell line CHEMBL612707 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GLC4 cell line | IC50 | = | 48000.0 | nM | 4.32 | 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