Compound Detail
CHEMBL106530
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CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)Nc1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL106530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNEUHPAMWQZDRU-LGCKKZMSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
669.9
MW (Da)
5.72
ALogP
6
HBA
4
HBD
123.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.28 | 7.28 | 52.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 52.48 | nM | 7.28 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 52.8 | nM | 7.28 | Inhibition of HIV-1 protease was determined in vitro | 7830273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine