Compound Detail
CHEMBL4763723
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4763723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QULGQKLQPRYULA-JPGHCDCTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
656.9
MW (Da)
4.25
ALogP
9
HBA
3
HBD
130.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.79
Ki 1 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.84 | 8.84 | 1.4 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.45 | nM | 8.84 | Inhibition of HIV1 protease by fluorescence based assay | 33062180 |
| Human immunodeficiency virus 1 | IC50 | = | 164.0 | nM | 6.79 | Antiviral activity against HIV1 LAI infected in human MT2 cells incubated for 7 ... | 33062180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062180 | 10.1021/acsmedchemlett.9b00670 | Human immunodeficiency virus type 1 protease | 1 |
| 33062180 | 10.1021/acsmedchemlett.9b00670 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine