Compound Detail
CHEMBL2069443
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C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc3ccccc3c2)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL2069443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWLPRURMYMOROD-LVOPCWDJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
1.84
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.31
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.31 | 5.295 | 4910.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 3950.0 | nM | 5.4 | Cytotoxicity against human CCRF-CEM cells incubated for 3 days by XTT assay | 22877872 |
| Hepatitis C virus | EC50 | = | 4910.0 | nM | 5.31 | Antiviral activity against Hepatitis C virus subtype 1a replicons infected in hu... | 22877872 |
| Hepatitis C virus | EC50 | = | 5310.0 | nM | 5.28 | Antiviral activity against Hepatitis C virus subtype 1b replicons infected in hu... | 22877872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22877872 | 10.1016/j.bmc.2012.07.003 | Hepatitis C virus | 2 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | Unchecked | 2 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | CCRF-CEM | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | HL-60 | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | NON-PROTEIN TARGET | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | Huh-7 | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine