Compound Detail
CHEMBL4467426
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COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(OS(=O)(=O)O)c(OC)cc4c23)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4467426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPYJMADOYOBWHQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
579.5
MW (Da)
4.64
ALogP
11
HBA
3
HBD
166.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incub... | 31306000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31306000 | 10.1021/acs.jnatprod.9b00493 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine