Compound Detail
CHEMBL3907513
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CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3907513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STYSDBKXMDCFFE-CUEUEWMGSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
925.2
MW (Da)
2.85
ALogP
16
HBA
8
HBD
243.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.4433 | 1600.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human U251 cells assessed as reduction in cell viability af... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human SGC7901 cells assessed as reduction in cell viability... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... | 27592134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27592134 | 10.1016/j.bmcl.2016.08.077 | NON-PROTEIN TARGET | 6 |
Data from ChEMBL 36 via Core Engine