Compound Detail
CHEMBL69604
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)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL69604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHSSQFJZPOJIOL-NODASKEBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.46
ALogP
6
HBA
5
HBD
119.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.64 | 6.62 | 229.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 229.09 | nM | 6.64 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 228.98 | nM | 6.64 | Inhibition of HIV-1 protease was determined in vitro | 7830273 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human immunodeficiency virus type 1 (HIV-1) protease | - |
| Human immunodeficiency virus type 1 protease | IC50 | = | 252.0 | nM | 6.6 | In vitro inhibition of HIV protease, using a peptide hydrolysis assay | 1635054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(00)80071-2 | Human immunodeficiency virus type 1 protease | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
| 1635054 | 10.1021/jm00092a002 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine