Compound Detail
CHEMBL4218875
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4218875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSFUTBMTCQHZRK-DUOWSETASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
684.9
MW (Da)
4.61
ALogP
10
HBA
3
HBD
139.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.5 | nM | 9.3 | Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Roset... | 29763303 |
| Human immunodeficiency virus 1 | IC50 | = | 0.9 | nM | 9.05 | Antiviral activity against HIV-1 LAI infected in human MT2 cells | 29763303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29763303 | 10.1021/acs.jmedchem.8b00298 | Protease | 1 |
| 29763303 | 10.1021/acs.jmedchem.8b00298 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine