Compound Detail
CHEMBL3895292
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)OCCCO)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3895292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDEVFIVPDOYILS-SLSPIHHPSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
955.2
MW (Da)
2.21
ALogP
17
HBA
9
HBD
263.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.41 | 4.3375 | 39200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 39200.0 | nM | 4.41 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 43500.0 | nM | 4.36 | Cytotoxicity against human U251 cells assessed as reduction in cell viability af... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 47300.0 | nM | 4.33 | Cytotoxicity against human SGC7901 cells assessed as reduction in cell viability... | 27592134 |
| NON-PROTEIN TARGET | IC50 | = | 55700.0 | nM | 4.25 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 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