Compound Detail
CHEMBL506487
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Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
Basic Information
| ChEMBL ID | CHEMBL506487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMISZFQPFDAPGI-CVJZBMGUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
3.00
ALogP
12
HBA
10
HBD
220.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 4.29 | 4.29 | 51700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 11400.0 | nM | 4.94 | Antioxidant activity assessed as superoxide radical anion scavenging activity | 10425115 |
| Molecular identity unknown | IC50 | = | 51700.0 | nM | 4.29 | Modulation of classical complement pathway system assessed as hemoglobin release... | 10425115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425115 | 10.1021/np980481o | Escherichia coli | 2 |
| 10425115 | 10.1021/np980481o | Pseudomonas aeruginosa | 2 |
| 10425115 | 10.1021/np980481o | Salmonella paratyphi | 2 |
| 10425115 | 10.1021/np980481o | Enterobacter cloacae | 2 |
| 10425115 | 10.1021/np980481o | Mycolicibacterium fortuitum | 2 |
| 10425115 | 10.1021/np980481o | Staphylococcus aureus | 2 |
| 10425115 | 10.1021/np980481o | Candida albicans | 2 |
| 10425115 | 10.1021/np980481o | Streptococcus pyogenes | 2 |
| 10425115 | 10.1021/np980481o | Molecular identity unknown | 2 |
| 25599949 | 10.1016/j.ejmech.2015.01.026 | No relevant target | 2 |
| 10425115 | 10.1021/np980481o | Simplexvirus | 1 |
| 10425115 | 10.1021/np980481o | Unchecked | 1 |
| 10425115 | 10.1021/np980481o | MT4 | 1 |
| 10425115 | 10.1021/np980481o | Human immunodeficiency virus | 1 |
| 10425115 | 10.1021/np980481o | NON-PROTEIN TARGET | 1 |
| 25599949 | 10.1016/j.ejmech.2015.01.026 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine