Compound Detail
CHEMBL609163
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CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c2ccnc3ccccc23)c1O
Basic Information
| ChEMBL ID | CHEMBL609163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFYNKHKMLJRCEM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
4.46
ALogP
11
HBA
6
HBD
202.6
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.33
IC50 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.73 | 4.73 | 18590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 470.0 | nM | 6.33 | Inhibition of HIV1 reverse transcriptase by EIA | 20137956 |
| Human immunodeficiency virus 1 | IC50 | = | 18590.0 | nM | 4.73 | Antiviral activity against HIV1 NL4-3 infected in GFP expressing human CEM cells... | 20137956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20137956 | 10.1016/j.bmc.2010.01.023 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 20137956 | 10.1016/j.bmc.2010.01.023 | Human immunodeficiency virus 1 | 2 |
| 20137956 | 10.1016/j.bmc.2010.01.023 | CCRF-CEM | 2 |
Data from ChEMBL 36 via Core Engine