Compound Detail
CHEMBL4277539
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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(CC(C)C)[C@H]3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4277539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCYSOITZKCPHQA-AARHSHDHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
631.8
MW (Da)
4.05
ALogP
8
HBA
2
HBD
134.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.48
Ki 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.48 | 6.9 | 33.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.16 | nM | 9.8 | Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosett... | 30354121 |
| Human immunodeficiency virus 1 | IC50 | = | 33.0 | nM | 7.48 | Antiviral activity against Atazanavir-resistant HIV1 infected in human MT4 cells... | 30354121 |
| Human immunodeficiency virus 1 | IC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... | 30354121 |
| Human immunodeficiency virus 1 | IC50 | = | 309.0 | nM | 6.51 | Antiviral activity against amprenavir-resistant HIV1 infected in human MT4 cells... | 30354121 |
| Human immunodeficiency virus 1 | IC50 | = | 615.0 | nM | 6.21 | Antiviral activity against lopinavir-resistant HIV1 infected in human MT4 cells ... | 30354121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30354121 | 10.1021/acs.jmedchem.8b01227 | Human immunodeficiency virus 1 | 7 |
| 30354121 | 10.1021/acs.jmedchem.8b01227 | Protease | 1 |
| 30354121 | 10.1021/acs.jmedchem.8b01227 | MT4 | 1 |
| 30354121 | 10.1021/acs.jmedchem.8b01227 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine