Compound Detail
CHEMBL47480
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CC(C)C[C@H](NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL47480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INMQYOIMKNCOOR-KXUOSNPDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
698.9
MW (Da)
5.34
ALogP
6
HBA
5
HBD
159.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.82 | 9.73 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.15 | nM | 9.82 | Inhibition of HIV-1 protease | 2002465 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.23 | nM | 9.64 | Inhibition of HIV-1 protease | 1588552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2002465 | 10.1021/jm00107a050 | Human immunodeficiency virus type 1 protease | 1 |
| 2002465 | 10.1021/jm00107a050 | H9 | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus type 1 protease | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine