Compound Detail
CHEMBL498631
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COc1cc(C(c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@@H]2COC(C)=O)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL498631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KERKFCAENSLKLT-BLRYKZMTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
2.63
ALogP
10
HBA
1
HBD
119.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
| WI-38 VA13 CHEMBL612807 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.12 | 4.12 | 75900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 14800.0 | nM | 4.83 | Cytotoxicity against human WI38 cells | 16724842 |
| WI-38 VA13 | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human VA13 cells | 16724842 |
| HepG2 | IC50 | = | 75900.0 | nM | 4.12 | Cytotoxicity against human HepG2 cells | 16724842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16724842 | 10.1021/np0600447 | Unchecked | 6 |
| 16724842 | 10.1021/np0600447 | ADMET | 1 |
| 16724842 | 10.1021/np0600447 | WI-38 VA13 | 1 |
| 16724842 | 10.1021/np0600447 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine