Compound Detail
CHEMBL335391
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CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL335391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNQLVRVACLOQHS-KOUWNTBJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
3.35
ALogP
6
HBA
4
HBD
137.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.901 | nM | 8.72 | Inhibitory potency against HIV-1 protease | 8277496 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.9 | nM | 8.72 | Inhibitory activity of the Compound was tested against HIV protease enzyme. | 1560443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277496 | 10.1021/jm00078a003 | Human immunodeficiency virus type 1 protease | 1 |
| 1560443 | 10.1021/jm00085a020 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine