Compound Detail
CHEMBL3310087
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Basic Information
| ChEMBL ID | CHEMBL3310087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYZPPVJYQJWLSA-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
1.30
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.51 | 8.205 | 3.1 | 4 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.2 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 19.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 31.0 | % | Macaca fascicularis |
| F | 7.0 | % | Canis lupus familiaris |
| F | 59.0 | % | Rattus norvegicus |
| T1/2 | 5.4 | hr | Macaca fascicularis |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 12.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 3.1 | nM | 8.51 | Antiviral activity against pseudotyped HIV by luciferase reporter gene assay | 24908608 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant HIV-1 integrase by strand-transfer assay | 24908608 |
| Human immunodeficiency virus | IC50 | = | 4.3 | nM | 8.37 | Antiviral activity against HIV infected in PBMC | 24908608 |
| Human immunodeficiency virus | IC50 | = | 9.0 | nM | 8.05 | Antiviral activity against pseudotyped HIV by luciferase reporter gene assay in ... | 24908608 |
| Human immunodeficiency virus | IC50 | = | 13.0 | nM | 7.89 | Antiviral activity against HIV infected in PBMC assessed as protein-adjusted com... | 24908608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Human immunodeficiency virus | 6 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | ADMET | 3 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Cynomolgus monkey | 3 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Canis familiaris | 3 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Rattus norvegicus | 3 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine