Compound Detail
CHEMBL574652
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C=CCNC(=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 | CHEMBL574652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAXVCPOUGBTIDE-LLZJGCNPSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
2.34
ALogP
7
HBA
4
HBD
134.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.27 | 6.8325 | 54.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 54.0 | nM | 7.27 | Antiviral activity against HIV1 pNL4-3 infected in human MT4 cells assessed as i... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 66.0 | nM | 7.18 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 284.0 | nM | 6.55 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 470.0 | nM | 6.33 | 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