Compound Detail
CHEMBL584763
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Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C
Basic Information
| ChEMBL ID | CHEMBL584763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFGLKHJPRNGFAD-DEDOGFMKSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
3.66
ALogP
7
HBA
4
HBD
134.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.08 | 6.73 | 83.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 83.0 | nM | 7.08 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 103.0 | nM | 6.99 | Antiviral activity against HIV1 pNL4-3 infected in human MT4 cells assessed as i... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 249.0 | nM | 6.6 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 568.0 | nM | 6.25 | Antiviral activity against indinavir-resistant HIV1 harboring L10R/M46I/L63P/V82... | 19954246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954246 | 10.1021/jm9005115 | Human immunodeficiency virus 1 | 6 |
| 19954246 | 10.1021/jm9005115 | Protease | 1 |
| 19954246 | 10.1021/jm9005115 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine