Compound Detail
CHEMBL45928
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL45928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQCMSKALNPHQKN-VCPMIQRASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
688.0
MW (Da)
5.49
ALogP
7
HBA
4
HBD
111.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.0 | nM | 9.0 | Inhibition of HIV-1 protease | 1588552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine