Compound Detail
CHEMBL353928
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)Cc2ccc(OP(=O)(O)O)cc2)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL353928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSAIMSDWJAHUEW-DBNWQBLASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
757.6
MW (Da)
0.87
ALogP
14
HBA
8
HBD
275.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H2981 cell line CHEMBL614802 | IC50 | 6.16 | 5.78 | 700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H2981 cell line | IC50 | = | 700.0 | nM | 6.16 | Inhibition of [3H]thymidine incorporation in human lung adenocarcinoma cells in ... | 8464046 |
| H2981 cell line | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of [3H]thymidine incorporation in human lung adenocarcinoma cells in ... | 8464046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8464046 | 10.1021/jm00059a018 | H2981 cell line | 4 |
Data from ChEMBL 36 via Core Engine