Compound Detail
CHEMBL4440604
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C[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13C(=O)[C@@]1(CCCC(=O)O)O[C@H]1[C@@H]1O[C@]123
Basic Information
| ChEMBL ID | CHEMBL4440604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFNOFIXWXCLVLB-KTLIOIJUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
0.91
ALogP
7
HBA
1
HBD
118.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 560.0 | nM | 6.25 | Cytotoxicity against human HCT116 cells assessed as decrease in cell viability | 31121546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31121546 | 10.1016/j.ejmech.2019.05.032 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine