Compound Detail
CHEMBL103013
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CC(C)(O)c1ccc(CN2C(=O)N(Cc3ccc(C(C)(C)O)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL103013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOCXRPAGFDSAFB-NWJWHWDBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
5.52
ALogP
5
HBA
4
HBD
104.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.2 | nM | 8.66 | Tested for inhibitory activity against HIV protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00520-8 | Lymphocytoid cell line | 2 |
| - | 10.1016/0960-894X(95)00520-8 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine