Compound Detail
CHEMBL28941
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COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL28941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVCVYCSAAZQOJI-BTINSWFASA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.11
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GLC4 cell line CHEMBL612707 | IC50 | 7.52 | 6.515 | 30.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| KB CHEMBL398 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Vesicular stomatitis virus CHEMBL613739 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GLC4 cell line | IC50 | = | 30.0 | nM | 7.52 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
| LNCaP | IC50 | = | 56.0 | nM | 7.25 | Cytotoxicity against androgen sensitive human LNCaP cells | 17256902 |
| KB | IC50 | = | 64.0 | nM | 7.19 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 21570846 |
| HeLa | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 21570846 |
| PC-3 | IC50 | = | 82.0 | nM | 7.09 | Cytotoxicity against androgen-independent human PC3 cells | 17256902 |
| Human alphaherpesvirus 1 | IC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HSV1 infected in monkey CV-1 cells assessed as inhibi... | 9834179 |
| Vesicular stomatitis virus | IC50 | = | 250.0 | nM | 6.6 | Antiviral activity against VSV infected in BHK cells assessed as inhibition of p... | 9834179 |
| GLC4 cell line | IC50 | = | 3100.0 | nM | 5.51 | 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 |
| 8568830 | 10.1021/jm950387u | Human immunodeficiency virus type 1 integrase | 2 |
| 1331331 | 10.1021/np50086a011 | DNA topoisomerase 2-alpha | 2 |
| 9834179 | 10.1021/np980136z | Human alphaherpesvirus 1 | 2 |
| 2550587 | 10.1021/np50063a021 | DNA topoisomerase 2-alpha | 2 |
| 8691468 | 10.1021/jm9503052 | DNA topoisomerase II | 1 |
| 17256902 | 10.1021/np060430o | PC-3 | 1 |
| 17256902 | 10.1021/np060430o | LNCaP | 1 |
| 9834179 | 10.1021/np980136z | NON-PROTEIN TARGET | 1 |
| 9834179 | 10.1021/np980136z | ADMET | 1 |
| 9834179 | 10.1021/np980136z | Vesicular stomatitis virus | 1 |
| 2550587 | 10.1021/np50063a021 | KB | 1 |
| - | 10.1021/np50004a005 | P388 | 1 |
| 21570846 | 10.1016/j.bmcl.2011.04.036 | HeLa | 1 |
| 21570846 | 10.1016/j.bmcl.2011.04.036 | KB | 1 |
Data from ChEMBL 36 via Core Engine