Compound Detail
CHEMBL1683531
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C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)COC(C)=O)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
Basic Information
| ChEMBL ID | CHEMBL1683531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKSJHCZCIBGFIJ-SFUOUXCASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
772.9
MW (Da)
4.04
ALogP
13
HBA
1
HBD
146.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.96 | 9.21 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.11 | nM | 9.96 | Antiproliferative activity against human MES-SA cells assessed as growth inhibit... | 21324686 |
| NON-PROTEIN TARGET | IC50 | = | 3.47 | nM | 8.46 | Antiproliferative activity against P-gp overexpressing human MES-SA/Dx5-Rx1 cell... | 21324686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324686 | 10.1016/j.bmcl.2011.01.111 | NON-PROTEIN TARGET | 3 |
| 21324686 | 10.1016/j.bmcl.2011.01.111 | DLD-1 | 1 |
| 21324686 | 10.1016/j.bmcl.2011.01.111 | HCT-15 | 1 |
| 21324686 | 10.1016/j.bmcl.2011.01.111 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine