Compound Detail
CHEMBL2367852
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C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2367852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTSQOQCCRLKGRB-XXWKMLLLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
5.61
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.84 | 6.84 | 144.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 144.54 | nM | 6.84 | Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme. | 11087569 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 145.88 | nM | 6.84 | Inhibitory activity against HIV-1 protease. | 10956210 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 144.54 | nM | 6.84 | Inhibitory activity against HIV-1 protease. | 9526559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087569 | 10.1021/jm9905357 | Human immunodeficiency virus type 1 protease | 1 |
| 10956210 | 10.1021/jm990609e | Human immunodeficiency virus type 1 protease | 1 |
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine