Compound Detail
CHEMBL70320
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CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)CCl
Basic Information
| ChEMBL ID | CHEMBL70320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDGTZUTXQJBOEB-RGUQPEQBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
930.4
MW (Da)
4.53
ALogP
15
HBA
3
HBD
227.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 7.0 | nM | 8.15 | 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 |
Data from ChEMBL 36 via Core Engine