Compound Detail
CHEMBL48996
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL48996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQPXOVRKKPPKFZ-QYKDHROSSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
770.0
MW (Da)
-1.79
ALogP
10
HBA
12
HBD
325.8
PSA (Ų)
0.02
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.11
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.11 | 6.11 | 776.2 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 780.0 | nM | 6.11 | Binding affinity against HIV-1 aspartic proteinase was determined | 8340918 |
| Human immunodeficiency virus type 1 protease | Ki | = | 776.25 | nM | 6.11 | Binding affinity to HIV-1 protease | 8021917 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of HIV-1 Protease. | 8423599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8423599 | 10.1021/jm00054a014 | Human immunodeficiency virus type 1 protease | 1 |
| 8340918 | 10.1021/jm00067a013 | 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