Compound Detail
CHEMBL485911
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Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2ccc3ccccc3c2)NS(C)(=O)=O)CSC1(C)C
Basic Information
| ChEMBL ID | CHEMBL485911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXYYGOCAKCWVMR-GJZXTFMBSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
2.92
ALogP
9
HBA
4
HBD
179.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.09
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 0.09 | nM | 10.05 | Inhibition of HIV1 protease | 18426195 |
| Human immunodeficiency virus 1 | EC50 | = | 81.0 | nM | 7.09 | Antiviral activity against HIV1 3B in human MT4 cells assessed as inhibition of ... | 18426195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18426195 | 10.1021/jm701555p | Protease | 2 |
| 18426195 | 10.1021/jm701555p | Human immunodeficiency virus 1 | 1 |
| 18426195 | 10.1021/jm701555p | MT4 | 1 |
| 18426195 | 10.1021/jm701555p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine