Compound Detail
CHEMBL317446
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2CC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL317446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMGCDQHXXAQTBJ-UADDYFSRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.90
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.16 | 9.155 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6918 | nM | 9.16 | Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme. | 11087569 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6998 | nM | 9.15 | Inhibitory activity against HIV-1 protease. | 10956210 |
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 |
Data from ChEMBL 36 via Core Engine