Compound Detail
CHEMBL3142950
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O=C([O-])CC(SCCCOC[C@H]1O[C@@](COCCCSC(CC(=O)[O-])C(=O)[O-])(O[C@H]2O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]2OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H]1OCCCSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3142950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCPGNWSHWSVXMS-FIIGNIJVSA-A |
| Parent Compound | CHEMBL3306061 |
| Active Moiety | CHEMBL3306061 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
1864.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 6.75 | 6.145 | 180.0 | 2 |
| CEM-4 CHEMBL614544 | IC50 | 5.52 | 5.52 | 3020.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 180.0 | nM | 6.75 | Concentration required to inhibit human immunodeficiency virus-1 induced cytopat... | 9022801 |
| MT4 | IC50 | = | 2890.0 | nM | 5.54 | Concentration required to inhibit human immunodeficiency virus-2 induced cytopat... | 9022801 |
| CEM-4 | IC50 | = | 3020.0 | nM | 5.52 | Inhibitory concentration required to inhibit HIV-induced cytopathicity in CEM-4 ... | 9022801 |
| Human immunodeficiency virus 1 | IC50 | = | 22600.0 | nM | 4.65 | Concentration required to inhibit by 50% human immunodeficiency virus-1 induced ... | 9022801 |
| HepG2 | IC50 | = | 22600.0 | nM | 4.65 | Concentration required to inhibit by 50% human immunodeficiency virus-2 induced ... | 9022801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022801 | 10.1021/jm960348y | E6SM | 9 |
| 9022801 | 10.1021/jm960348y | Vero | 8 |
| 9022801 | 10.1021/jm960348y | HeLa | 4 |
| 9022801 | 10.1021/jm960348y | MT4 | 3 |
| 9022801 | 10.1021/jm960348y | HEL | 3 |
| 9022801 | 10.1021/jm960348y | CEM-4 | 2 |
| 9022801 | 10.1021/jm960348y | Vaccinia virus | 2 |
| 9022801 | 10.1021/jm960348y | Human immunodeficiency virus 1 | 1 |
| 9022801 | 10.1021/jm960348y | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine