Compound Detail
CHEMBL3310094
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CN(C)C(=O)Cn1c(=O)c(C(=O)NCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL3310094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOJYATSRMMPZPE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
0.98
ALogP
8
HBA
2
HBD
117.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 7.72 | 7.66 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 8.6 | nM | 8.07 | Inhibition of recombinant HIV-1 integrase by strand-transfer assay | 24908608 |
| Human immunodeficiency virus | IC50 | = | 19.0 | nM | 7.72 | Antiviral activity against pseudotyped HIV by luciferase reporter gene assay | 24908608 |
| Human immunodeficiency virus | IC50 | = | 25.0 | nM | 7.6 | 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 | 2 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine