Compound Detail
CHEMBL323814
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O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL323814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUOVKNHWLXFGAD-FCJVTMLMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.53
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.4
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| MT2 CHEMBL614184 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.6 | nM | 9.22 | Concentration needed to inhibit HIV- protease activity by 50%. | 8784440 |
| MT2 | EC50 | = | 40.0 | nM | 7.4 | Concentration needed to inhibit HIV-1 virus replication in MT2 cells by 50% as d... | 8784440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8784440 | 10.1021/jm960340o | MT2 | 3 |
| 8784440 | 10.1021/jm960340o | Human immunodeficiency virus type 1 protease | 1 |
| 8784440 | 10.1021/jm960340o | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine