Compound Detail
CHEMBL53355
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CS[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL53355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNUNLLLTZASYSQ-FGFMNRMISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
681.9
MW (Da)
3.10
ALogP
9
HBA
4
HBD
150.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Ki 1 meas. best 10.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.06 | 10.06 | 0.1 | 1 |
| CEM-SS CHEMBL614548 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.088 | nM | 10.06 | Inhibition of recombinant HIV-1 protease (NY-5) | 10346931 |
| CEM-SS | IC50 | = | 6.0 | nM | 8.22 | Antiviral activity was determined based on inhibition of HIV-1 IIIB induced cyto... | 10346931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346931 | 10.1021/jm980637h | CEM-SS | 2 |
| 10346931 | 10.1021/jm980637h | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine