Compound Detail
CHEMBL4538993
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C[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H](O)[C@@]1(CCO)O[C@H]1[C@@H]1O[C@@]132
Basic Information
| ChEMBL ID | CHEMBL4538993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIOXXUACYDACSZ-QVUFFILJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
-0.17
ALogP
7
HBA
2
HBD
104.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.15 | 7.15 | 70.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 70.7 | nM | 7.15 | 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