Compound Detail
CHEMBL4059839
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4059839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYKNQALGRMECAX-OPUPNEDUSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
3.98
ALogP
10
HBA
3
HBD
139.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.72
Ki 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.72 | 7.874 | 1.9 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.01 | nM | 11.0 | Inhibition of HIV1 protease expressed in Escherichia coli using 2-aminobenzoyl-T... | 28418652 |
| Human immunodeficiency virus 1 | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HIV1 Lai infected in human MT2 cells | 28418652 |
| Human immunodeficiency virus 1 | IC50 | = | 2.0 | nM | 8.7 | Antiviral activity against wild type HIV1 NL4-3 infected in human MT4 cells asse... | 28418652 |
| Human immunodeficiency virus 1 | IC50 | = | 7.7 | nM | 8.11 | Antiviral activity against darunavir-resistant HIV1 derived from 20 passages har... | 28418652 |
| Human immunodeficiency virus 1 | IC50 | = | 30.0 | nM | 7.52 | Antiviral activity against darunavir-resistant HIV1 derived from 30 passages har... | 28418652 |
| Human immunodeficiency virus 1 | IC50 | = | 480.0 | nM | 6.32 | Antiviral activity against darunavir-resistant HIV1 derived from 51 passages har... | 28418652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28418652 | 10.1021/acs.jmedchem.7b00172 | Human immunodeficiency virus 1 | 8 |
| 28418652 | 10.1021/acs.jmedchem.7b00172 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine