Compound Detail
CHEMBL292945
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COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL292945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDQAOYGENRRPQO-UXDKQJBESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
2.42
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| GLC4 cell line CHEMBL612707 | IC50 | 7.22 | 6.91 | 60.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against human KB cells by microculture tetrazolium assay | 17676899 |
| GLC4 cell line | IC50 | = | 60.0 | nM | 7.22 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
| GLC4 cell line | IC50 | = | 250.0 | nM | 6.6 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of tubulin polymerization | 17676899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783142 | 10.1021/jm00012a010 | GLC4 cell line | 2 |
| 17676899 | 10.1021/np070124q | KB | 1 |
| 17676899 | 10.1021/np070124q | Unchecked | 1 |
| 1602298 | 10.1021/np50079a015 | NON-PROTEIN TARGET | 1 |
| 1602298 | 10.1021/np50079a015 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine