Compound Detail
CHEMBL4514504
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4514504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONURFEHUTPEHLW-ZVXOBOTBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
670.9
MW (Da)
4.37
ALogP
10
HBA
3
HBD
139.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 3.3 | nM | 8.48 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 32348139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Protease | 1 |
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine