Compound Detail
CHEMBL304722
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O=C(CC(O)CCc1ccc(O)c(O)c1)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL304722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHGAFTWGIMGXOX-NVDYSTOVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
2.89
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.0 | 5.925 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1000.0 | nM | 6.0 | Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | 10841789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841789 | 10.1021/jm990322h | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine