Compound Detail
CHEMBL405657
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Basic Information
| ChEMBL ID | CHEMBL405657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIJVOAULRYJRGU-HLXSIYPQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
2.88
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 61.0 | nM | 7.21 | Inhibitory activity against HIV-1 protease | 8164260 |
| Human rhinovirus A protease | IC50 | = | 340.0 | nM | 6.47 | Compound was evaluated for inhibitory activity against HIV-2 protease | 8164260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus type 1 protease | 1 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus 1 | 1 |
| 8164260 | 10.1021/jm00034a016 | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine