Compound Detail
CHEMBL72846
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CCOC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@@]21C)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL72846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBPASKZQZUJOFG-RBDZJGLUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
926.0
MW (Da)
4.92
ALogP
16
HBA
3
HBD
236.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 6.0 | nM | 8.22 | In vitro inhibition of proliferation of human colon cancer line 116 after 72 hrs... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80075-X | Tubulin alpha chain | 1 |
| - | 10.1016/S0960-894X(00)80075-X | HCT-116 | 1 |
| - | 10.1016/S0960-894X(00)80075-X | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine