Compound Detail
CHEMBL461652
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COc1cccc(CNC(=O)c2nc(C(C)(C)NC(=O)C(=O)N(C)C)n(C)c(=O)c2O)c1OC
Basic Information
| ChEMBL ID | CHEMBL461652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIUQYSIFZDXRMS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
-0.13
ALogP
9
HBA
3
HBD
152.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of HIV1 recombinant integrase strand transfer activity | 18763751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18763751 | 10.1021/jm800245z | Human immunodeficiency virus 1 | 2 |
| 18763751 | 10.1021/jm800245z | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine