Compound Detail
CHEMBL4469549
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OC2C[C@@H]34)cc1
Basic Information
| ChEMBL ID | CHEMBL4469549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEABZPBSTVJYAP-IKKXBQPXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
3.19
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.14
Ki 1 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.47 | 10.47 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.14 | 7.14 | 71.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.034 | nM | 10.47 | Inhibition of HIV-1 protease | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 71.7 | nM | 7.14 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 32348139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Protease | 1 |
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine