Compound Detail
CHEMBL277801
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C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL277801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWBLHWHBSYSDFK-XUJNKOSYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
577.8
MW (Da)
3.06
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.0 | 7.7667 | 10.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibition of HIV-1 protease. | - |
| Human immunodeficiency virus type 1 protease | IC50 | = | 22.3 | nM | 7.65 | Inhibitory activity against HIV-1 protease | 8164260 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 22.3 | nM | 7.65 | Tested against S2-binding site of HIV-1 protease | 8464047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8464047 | 10.1021/jm00059a019 | Human immunodeficiency virus type 1 protease | 2 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus type 1 protease | 1 |
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(95)00507-P | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00507-P | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine