Compound Detail
CHEMBL52561
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CCCCCCCCCCCCCCCCCCNC(=O)Oc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL52561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNRYCHOAZPOTPP-XXKIVBBDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
753.9
MW (Da)
8.88
ALogP
12
HBA
8
HBD
215.5
PSA (Ų)
0.03
QED
4
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.635 | 22100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22100.0 | nM | 4.66 | Inhibitory activity against lipid peroxidation of egg-phosphatidylcholine (PC) l... | 9873437 |
| Unchecked | IC50 | = | 24600.0 | nM | 4.61 | Inhibitory activity against lipid peroxidation of egg-phosphatidylcholine (PC) l... | 9873437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873437 | 10.1016/s0960-894x(98)00311-4 | Unchecked | 2 |
| 9873437 | 10.1016/s0960-894x(98)00311-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine