Compound Detail
CHEMBL111958
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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
Basic Information
| ChEMBL ID | CHEMBL111958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCAAQMRCLAUNPI-FKQNQIITSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
752.9
MW (Da)
1.55
ALogP
10
HBA
6
HBD
218.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 13.0 | nM | 7.89 | Inhibitory potency against HIV-1 protease | 8277496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1956054 | 10.1021/jm00115a028 | Human immunodeficiency virus type 1 protease | 2 |
| 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