Compound Detail
CHEMBL304291
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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]2O
Basic Information
| ChEMBL ID | CHEMBL304291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCINICONZNJXQF-WLUSQHPBSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
853.9
MW (Da)
3.74
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.65
IC50 2 meas. best 8.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibition of proliferation of human colon cancer line 116 after 72 hrs... | - |
| Unchecked | IC50 | = | 71.94 | nM | 7.14 | PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... | - |
| Unchecked | EC50 | = | 222.0 | nM | 6.65 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 268.0 | nM | 6.57 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 279.0 | nM | 6.55 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80075-X | Mus musculus | 2 |
| - | 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