Compound Detail
CHEMBL4277970
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC(=O)N(c4ccccc4OC)[C@H]3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4277970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVDJBVOKGLEAID-QIFQYSTGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
4.61
ALogP
9
HBA
2
HBD
143.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Ki 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.6 | 6.6 | 251.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.08 | nM | 10.1 | Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosett... | 30354121 |
| Human immunodeficiency virus 1 | IC50 | = | 251.0 | nM | 6.6 | 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