Compound Detail
CHEMBL251697
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COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)O)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL251697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCVFVYXSNLKEHU-UIJGDLPGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
0.27
ALogP
12
HBA
4
HBD
186.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by W... | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine