Compound Detail
CHEMBL561903
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@]1(O)C[C@@H]1O[C@@]13[C@]21CO1
Basic Information
| ChEMBL ID | CHEMBL561903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZHQMLUIRXMDSJ-MHTMOWOOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
0.63
ALogP
7
HBA
1
HBD
96.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.62 | 5.62 | 2370.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.58 | 5.58 | 2613.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.26 | 5.26 | 5466.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.13 | 5.13 | 7340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 1860.0 | nM | 5.73 | Cytotoxicity against human SKOV3 cells by SRB assay | 19637874 |
| MDA-MB-468 | IC50 | = | 2370.0 | nM | 5.62 | Cytotoxicity against human MDA-MB-468 cells by SRB assay | 19637874 |
| NON-PROTEIN TARGET | IC50 | = | 2613.0 | nM | 5.58 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 25467158 |
| U-251 | IC50 | = | 5466.0 | nM | 5.26 | Cytotoxicity against human U251 cells assessed as inhibition of cell proliferati... | 25467158 |
| PC-3 | IC50 | = | 7340.0 | nM | 5.13 | Cytotoxicity against human PC3 cells by SRB assay | 19637874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19637874 | 10.1021/jm900342g | PC-3 | 1 |
| 19637874 | 10.1021/jm900342g | MDA-MB-468 | 1 |
| 19637874 | 10.1021/jm900342g | SK-OV-3 | 1 |
| 25467158 | 10.1016/j.bmcl.2014.10.069 | U-251 | 1 |
| 25467158 | 10.1016/j.bmcl.2014.10.069 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine