Compound Detail
CHEMBL106486
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
CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL106486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAMAKWIPEXPXAE-FTMHBDIKSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
738.9
MW (Da)
4.49
ALogP
9
HBA
5
HBD
180.9
PSA (Ų)
0.10
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.35
IC50 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1600.0 | nM | - |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 4.8 | nM | 8.32 | Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay | 8426362 |
| Human immunodeficiency virus 1 | EC50 | = | 4500.0 | nM | 5.35 | In vitro for inhibition of cytopathic effect of HIV-1 3B in MT-4 lymphocytes. | 8426362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8426362 | 10.1021/jm00055a003 | ADMET | 3 |
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus type 1 protease | 1 |
| 8426362 | 10.1021/jm00055a003 | Human immunodeficiency virus 1 | 1 |
| 8426362 | 10.1021/jm00055a003 | MT4 | 1 |
| 8426362 | 10.1021/jm00055a003 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine