Compound Detail
CHEMBL3605644
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CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3605644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQJLVCKJQHWULH-HNXVLALESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
1.57
ALogP
9
HBA
4
HBD
152.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.32
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 480.0 | nM | 6.32 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 26306007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Protease | 1 |
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine