Compound Detail
CHEMBL4793012
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COc1cc2c(cc1O)CCC(C)(CCNC(=O)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)O2
Basic Information
| ChEMBL ID | CHEMBL4793012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSAZUYGWFCTOKP-RRQXWAMFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
-0.82
ALogP
9
HBA
6
HBD
157.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 13100.0 | nM | 4.88 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 27541262 |
| SH-SY5Y | IC50 | = | 35600.0 | nM | 4.45 | Antioxidant activity in human SH-SY5Y cells assessed as inhibition of H2O2-induc... | 27541262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541262 | 10.1016/j.ejmech.2016.08.007 | SH-SY5Y | 19 |
| 27541262 | 10.1016/j.ejmech.2016.08.007 | ADMET | 4 |
| 27541262 | 10.1016/j.ejmech.2016.08.007 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine