Compound Detail
CHEMBL3310096
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3310096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZMIHRDKFQXCPK-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
0.95
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.64 | 8.2525 | 2.3 | 4 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 13.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 19.0 | % | Macaca fascicularis |
| F | 111.0 | % | Canis lupus familiaris |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Macaca fascicularis |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
| T1/2 | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 2.3 | nM | 8.64 | Antiviral activity against HIV infected in PBMC | 24908608 |
| Human immunodeficiency virus | IC50 | = | 3.0 | nM | 8.52 | Antiviral activity against pseudotyped HIV by luciferase reporter gene assay | 24908608 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant HIV-1 integrase by strand-transfer assay | 24908608 |
| Human immunodeficiency virus | IC50 | = | 10.0 | nM | 8.0 | Antiviral activity against HIV infected in PBMC assessed as protein-adjusted com... | 24908608 |
| Human immunodeficiency virus | IC50 | = | 14.0 | nM | 7.85 | 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 | 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 | Cytochrome P450 1A2 | 1 |
| 24908608 | 10.1016/j.bmcl.2014.05.011 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine