Compound Detail
CHEMBL3349889
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CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3349889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVPAPDVKPJPBPS-QUQVWLGBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
690.8
MW (Da)
-0.73
ALogP
10
HBA
7
HBD
229.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 14.0 | nM | 7.85 | Inhibitory potency against HIV-1 protease | 8277496 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 14.0 | nM | 7.85 | In vitro concentration required to inhibit 50% activity of HIV protease was meas... | 2002464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277496 | 10.1021/jm00078a003 | Human immunodeficiency virus type 1 protease | 1 |
| 2002464 | 10.1021/jm00107a049 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine