Compound Detail
CHEMBL456859
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O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL456859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXEIKUWMKSYEII-DETITRACSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
4.73
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.06
EC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.42 | 4.42 | 38000.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 38000.0 | nM | 4.42 | Antiviral activity against HIV1 LAV-1 in PHA-stimulated human PBMC after 6 days | 9322359 |
| PBMC | IC50 | = | 88000.0 | nM | 4.06 | Cytotoxicity against uninfected PHA-stimulated human PBMC assessed as thymidine ... | 9322359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10654415 | 10.1021/np990065j | NON-PROTEIN TARGET | 4 |
| 10654415 | 10.1021/np990065j | Raji | 4 |
| 9322359 | 10.1021/np9700275 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 32644811 | 10.1021/acs.jnatprod.9b01045 | Porphyromonas gingivalis | 2 |
| 32644811 | 10.1021/acs.jnatprod.9b01045 | Streptococcus sobrinus | 2 |
| 9322359 | 10.1021/np9700275 | Human immunodeficiency virus 1 | 1 |
| 9322359 | 10.1021/np9700275 | PBMC | 1 |
| 9322359 | 10.1021/np9700275 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine