Compound Detail
CHEMBL575512
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C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
Basic Information
| ChEMBL ID | CHEMBL575512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHMLREYDXTWPKC-OEMFJLHTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
2.78
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.77
Ki 1 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.19 | nM | 9.72 | Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay | 19954246 |
| Human immunodeficiency virus 1 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against HIV1 pNL4-3 infected in human MT4 cells assessed as i... | 19954246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954246 | 10.1021/jm9005115 | Protease | 2 |
| 19954246 | 10.1021/jm9005115 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine