Compound Detail
CHEMBL389895
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O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL389895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNKMOGIPOMVCHO-SJMVAQJGSA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
636.5
MW (Da)
-0.28
ALogP
18
HBA
11
HBD
310.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 6.0 | 5.14 | 1000.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10090.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.4 | /M | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 1000.0 | nM | 6.0 | Antioxidant activity assessed as DPPH free radical scavenging activity after 5 m... | 33214834 |
| Unchecked | IC50 | = | 10090.0 | nM | 5.0 | Inhibition of HCV NS3 serine protease | 17064917 |
| No relevant target | IC50 | = | 11000.0 | nM | 4.96 | Metal chelating activity assessed as Fe2+-compound complex formation incubated f... | 33214834 |
| No relevant target | IC50 | = | 35000.0 | nM | 4.46 | Antioxidant activity assessed as ferric ion reducing activity using FeCl3.H2O an... | 33214834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214834 | 10.1021/acsmedchemlett.0c00359 | No relevant target | 12 |
| 33214834 | 10.1021/acsmedchemlett.0c00359 | Unchecked | 7 |
| 28368593 | 10.1021/acs.jnatprod.6b00915 | Lactoperoxidase | 3 |
| 17064917 | 10.1016/j.bmc.2006.09.074 | Unchecked | 1 |
| 8991956 | 10.1021/np960040+ | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine