Compound Detail
CHEMBL77621
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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL77621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYMRHYWECWSZQC-SJOJMEJSSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
-1.73
ALogP
9
HBA
8
HBD
238.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.74
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 4.74 | 4.735 | 18197.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 19.0 | nM | 7.72 | The compound was tested for its affinity against HIV-1 protease | 1875332 |
| Human immunodeficiency virus type 1 protease | Ki | = | 18197.01 | nM | 4.74 | Binding affinity to HIV-1 protease | 8021917 |
| Human immunodeficiency virus type 1 protease | Ki | = | 18800.0 | nM | 4.73 | Inhibition constant was determined against HIV-1 protease | 8360876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875332 | 10.1021/jm00112a001 | Human immunodeficiency virus type 1 protease | 1 |
| 8360876 | 10.1021/jm00068a008 | Human immunodeficiency virus type 1 protease | 1 |
| 8021917 | 10.1021/jm00038a006 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine