Compound Detail
CHEMBL230771
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
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL230771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUIJZRRAKRNJGG-CEGHPUJGSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
3.99
ALogP
7
HBA
4
HBD
146.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.46
EC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.0467 | 14.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.99 | 5.99 | 1030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 3.51 | nM | 8.46 | Inhibition of Wild type HIV1 Protease by FRET based assay | 17696512 |
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Inhibition of HIV1 Protease M2 variant by FRET based assay | 17696512 |
| Unchecked | Ki | = | 131.0 | nM | 6.88 | Inhibition of HIV1 Protease M1 variant by FRET based assay | 17696512 |
| Unchecked | Ki | = | 392.0 | nM | 6.41 | Inhibition of HIV1 Protease M3 variant by FRET based assay | 17696512 |
| Human immunodeficiency virus 1 | EC50 | = | 1030.0 | nM | 5.99 | Antiviral activity against HIV1 infected MT4 cells by MTT method | 17696512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17696512 | 10.1021/jm070284z | Unchecked | 3 |
| 17696512 | 10.1021/jm070284z | Protease | 1 |
| 17696512 | 10.1021/jm070284z | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine