Compound Detail
CHEMBL18603
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCS(=O)(=O)C1
Basic Information
| ChEMBL ID | CHEMBL18603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKVRBPOPJCYCGY-YECVLQETSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.68 | 5.68 | 2068.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 2068.0 | nM | 5.68 | Inhibitory activity against HIV-1 protease | 8164260 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 2068.0 | nM | 5.68 | Inhibition of HIV-1 Protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164260 | 10.1021/jm00034a016 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(94)00463-P | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine