Compound Detail
CHEMBL505948
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COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O
Basic Information
| ChEMBL ID | CHEMBL505948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMOHRMCZYHDLSW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
4.94
ALogP
11
HBA
2
HBD
155.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.8 | 4.73 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 8000.0 | nM | 5.1 | Antiviral activity against HIV1 in cell cultures assessed as inhibition of viral... | 11975488 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of HIV1 integrase 3' processing activity | 11975488 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of HIV1 integrase strand transfer activity | 11975488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11975488 | 10.1021/np0104525 | Human immunodeficiency virus type 1 integrase | 2 |
| 11975488 | 10.1021/np0104525 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine