Compound Detail
CHEMBL3309905
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Basic Information
| ChEMBL ID | CHEMBL3309905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIDXJUHOOIRQED-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
1.28
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.38 | 8.045 | 4.2 | 4 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.3 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 10.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 60.0 | % | Macaca fascicularis |
| F | 75.0 | % | Canis lupus familiaris |
| F | 69.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Macaca fascicularis |
| T1/2 | 1.3 | hr | Canis lupus familiaris |
| T1/2 | 13.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 4.2 | nM | 8.38 | Antiviral activity against HIV infected in PBMC | 24908608 |
| Human immunodeficiency virus | IC50 | = | 5.9 | nM | 8.23 | Antiviral activity against pseudotyped HIV by luciferase reporter gene assay | 24908608 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9.3 | nM | 8.03 | Inhibition of recombinant HIV-1 integrase by strand-transfer assay | 24908608 |
| Human immunodeficiency virus | IC50 | = | 14.0 | nM | 7.85 | Antiviral activity against HIV infected in PBMC assessed as protein-adjusted com... | 24908608 |
| Human immunodeficiency virus | IC50 | = | 19.0 | nM | 7.72 | Antiviral activity against pseudotyped HIV by luciferase reporter gene assay in ... | 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 | 4 |
| 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