Compound Detail
CHEMBL2069461
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Basic Information
| ChEMBL ID | CHEMBL2069461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTBJDLSSYZDTQX-ADGXKJENSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
0.35
ALogP
9
HBA
4
HBD
126.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.51
EC50 2 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.15 | 5.15 | 7030.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.89 | 4.89 | 12990.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 4.47 | 4.445 | 33980.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human CCRF-CEM cells incubated for 3 days by XTT assay | 22877872 |
| NON-PROTEIN TARGET | IC50 | = | 7030.0 | nM | 5.15 | Cytotoxicity against human HeLaS3 cells incubated for 3 days by XTT assay | 22877872 |
| HL-60 | IC50 | = | 12990.0 | nM | 4.89 | Cytotoxicity against human HL60 cells incubated for 3 days by XTT assay | 22877872 |
| Hepatitis C virus | EC50 | = | 33980.0 | nM | 4.47 | Antiviral activity against Hepatitis C virus subtype 1b replicons infected in hu... | 22877872 |
| Hepatitis C virus | EC50 | = | 37750.0 | nM | 4.42 | Antiviral activity against Hepatitis C virus subtype 1a replicons infected in hu... | 22877872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22877872 | 10.1016/j.bmc.2012.07.003 | Unchecked | 2 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | Hepatitis C virus | 2 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | CCRF-CEM | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | NON-PROTEIN TARGET | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | HL-60 | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | HepG2 | 1 |
| 22877872 | 10.1016/j.bmc.2012.07.003 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine