Compound Detail
CHEMBL62684
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Cc1cn([C@H]2C[C@H](SS[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3CO)[C@@H](CO)O2)c(=O)nc1O
Basic Information
| ChEMBL ID | CHEMBL62684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPQHJVKTCYCJMY-OWDFPOFWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
0.21
ALogP
14
HBA
4
HBD
169.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.8
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.8 | 4.55 | 16000.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against HIV1 in human MT4 cells | 18556209 |
| Human immunodeficiency virus 1 | EC50 | = | 50000.0 | nM | 4.3 | Effective concentration against cytopathicity of HIV-1 strain (HTLV IIIB) in CEM... | 12801219 |
| Human immunodeficiency virus 2 | EC50 | = | 60000.0 | nM | 4.22 | Effective concentration against cytopathicity of HIV-2 strain (ROD) in CEM cell ... | 12801219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801219 | 10.1021/jm0256225 | MT4 | 3 |
| 3172142 | 10.1021/jm00118a033 | MT4 | 2 |
| 12801219 | 10.1021/jm0256225 | Human immunodeficiency virus 1 | 1 |
| 12801219 | 10.1021/jm0256225 | Human immunodeficiency virus 2 | 1 |
| 12801219 | 10.1021/jm0256225 | CCRF-CEM | 1 |
| 12801219 | 10.1021/jm0256225 | MOLT-4 | 1 |
| 12801219 | 10.1021/jm0256225 | L1210 | 1 |
| 12801219 | 10.1021/jm0256225 | FM3A | 1 |
| 3172142 | 10.1021/jm00118a033 | Human immunodeficiency virus 1 | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 1 | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine