Compound Detail
CHEMBL1230747
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL1230747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWYIBXKLXLXYMK-SZAHLOSFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
720.9
MW (Da)
4.73
ALogP
10
HBA
3
HBD
165.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.77 | 7.525 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 4.0 | nM | 8.4 | Binding affinity to HIV1 protease assessed as inhibition constant | 26799988 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant HIV1 Protease | 26799988 |
| Human immunodeficiency virus 1 | IC50 | = | 17.0 | nM | 7.77 | Antiviral activity against HIV-1 harboring protease V82F mutant infected in huma... | 38101038 |
| Human immunodeficiency virus 1 | IC50 | = | 52.0 | nM | 7.28 | Antiviral activity against HIV-1 harboring protease V82A mutant infected in huma... | 38101038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 2 |
| 38101038 | 10.1016/j.ejmech.2023.116037 | Human immunodeficiency virus 1 | 2 |
Data from ChEMBL 36 via Core Engine