Compound Detail
CHEMBL521793
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Basic Information
| ChEMBL ID | CHEMBL521793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQEIENDQCZYTPJ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
1.72
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.52 | 7.7075 | 3.0 | 4 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HIV | 23245515 |
| Human immunodeficiency virus | IC50 | = | 3.4 | nM | 8.47 | Antiviral activity against pseudotype HIV after 2 days in absence of human serum... | 19374386 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibition of HIV recombinant integrase strand transfer assay | 19374386 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of HIV1 integrase strand transfer activity | 23245515 |
| Human immunodeficiency virus 1 | IC50 | = | 30.0 | nM | 7.52 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19374386 |
| Human immunodeficiency virus | IC50 | = | 119.0 | nM | 6.92 | Antiviral activity against pseudotype HIV after 2 days in presence 40 mg/mL huma... | 19374386 |
| Human immunodeficiency virus | IC50 | = | 120.0 | nM | 6.92 | Antiviral activity against HIV in presence of 40 mg/mL of purified human serum a... | 23245515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19374386 | 10.1021/jm801404b | Human immunodeficiency virus | 2 |
| 19374386 | 10.1021/jm801404b | Human immunodeficiency virus 1 | 2 |
| 19374386 | 10.1021/jm801404b | MT4 | 2 |
| 23245515 | 10.1016/j.bmcl.2012.11.071 | Human immunodeficiency virus | 2 |
| 19374386 | 10.1021/jm801404b | ADMET | 1 |
| 19374386 | 10.1021/jm801404b | Unchecked | 1 |
| 23245515 | 10.1016/j.bmcl.2012.11.071 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine