Compound Detail
CHEMBL4286231
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C=CCN1C(=O)O[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4286231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYRQPWJHGJDRAX-IJEKCQKQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
615.8
MW (Da)
3.58
ALogP
8
HBA
2
HBD
134.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.43
Ki 1 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.8 | 10.8 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.43 | 6.43 | 369.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.016 | nM | 10.8 | Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosett... | 30354121 |
| Human immunodeficiency virus 1 | IC50 | = | 369.0 | nM | 6.43 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... | 30354121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30354121 | 10.1021/acs.jmedchem.8b01227 | Protease | 1 |
| 30354121 | 10.1021/acs.jmedchem.8b01227 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine