Compound Detail
CHEMBL205549
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COc1cccc(Oc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL205549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPNYDLSVNHGINS-VTHVVLAZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
4.32
ALogP
11
HBA
2
HBD
151.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 8.33 | 7.84 | 4.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 4.7 | nM | 8.33 | Antiviral activity against HIV1 HXB2 in MT4 cells | 16458505 |
| MT4 | IC50 | = | 16.0 | nM | 7.8 | Antiviral activity against HIV1 EP13 in MT4 cells | 16458505 |
| MT4 | IC50 | = | 41.0 | nM | 7.39 | Antiviral activity against HIV D545701 in MT4 cells | 16458505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16458505 | 10.1016/j.bmcl.2006.01.035 | MT4 | 3 |
Data from ChEMBL 36 via Core Engine