Compound Detail
CHEMBL4278296
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccc4ccccc4c3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4278296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDBQGHIJRODYTR-NDEPHWFRSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
4.49
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.96
IC50 2 meas. best 5.16
EC50 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.36 | 5.36 | 4330.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.16 | 4.835 | 7000.0 | 2 |
| Structural capsid protein CHEMBL2366504 | Kd | 4.96 | 4.7667 | 11000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4330.0 | nM | 5.36 | Antiviral activity against Human immunodeficiency virus 1 NL4-3 infected in huma... | 30243152 |
| Human immunodeficiency virus 1 | IC50 | = | 7000.0 | nM | 5.16 | Antiviral activity against ENV pseudotyped HIV1 B41 infected in human U87 cells ... | 30243152 |
| Structural capsid protein | Kd | = | 11000.0 | nM | 4.96 | Binding affinity to HIV1 NL4-3 hexameric capsid protein by surface plasmon reson... | 30243152 |
| Structural capsid protein | Kd | = | 14000.0 | nM | 4.85 | Binding affinity to HIV1 NL4-3 monomeric capsid protein by surface plasmon reson... | 30243152 |
| Human immunodeficiency virus 1 | IC50 | = | 31000.0 | nM | 4.51 | Antiviral activity against ENV pseudotyped HIV1 B41 infected in human U87 cells ... | 30243152 |
| Structural capsid protein | Kd | = | 32700.0 | nM | 4.49 | Binding affinity to HIV1 NL4-3 N-terminal domain capsid protein by surface plasm... | 30243152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30243152 | 10.1016/j.ejmech.2018.09.029 | Human immunodeficiency virus 1 | 3 |
| 30243152 | 10.1016/j.ejmech.2018.09.029 | Structural capsid protein | 3 |
| 30243152 | 10.1016/j.ejmech.2018.09.029 | MT4 | 1 |
| 30243152 | 10.1016/j.ejmech.2018.09.029 | Unchecked | 1 |
| 30243152 | 10.1016/j.ejmech.2018.09.029 | U-87 MG | 1 |
| 30243152 | 10.1016/j.ejmech.2018.09.029 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine