Compound Detail
CHEMBL1813845
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Basic Information
| ChEMBL ID | CHEMBL1813845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRAATPDOXVZVKX-CQSZACIVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.12
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
EC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.19 | 6.19 | 650.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HepG2 2.2.15 CHEMBL4296438 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 650.6 | nM | 6.19 | Antiviral activity against HCV genotype 1b con1 infected in human Huh-luc/neo-ET... | 29317151 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human Huh-luc/neo-ET cells assessed as cell growth inhibiti... | 29317151 |
| HepG2 2.2.15 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HepG2(2.2.15) cells assessed as cell growth inhibitio... | 29317151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21668000 | 10.1021/jm200330s | A549 | 1 |
| 21668000 | 10.1021/jm200330s | DU-145 | 1 |
| 21668000 | 10.1021/jm200330s | KB | 1 |
| 21668000 | 10.1021/jm200330s | HCT-8 | 1 |
| 29317151 | 10.1016/j.bmc.2017.12.027 | Hepatitis C virus | 1 |
| 29317151 | 10.1016/j.bmc.2017.12.027 | Unchecked | 1 |
| 29317151 | 10.1016/j.bmc.2017.12.027 | ADMET | 1 |
| 29317151 | 10.1016/j.bmc.2017.12.027 | Hepatitis B virus | 1 |
| 29317151 | 10.1016/j.bmc.2017.12.027 | HepG2 2.2.15 | 1 |
| 29317151 | 10.1016/j.bmc.2017.12.027 | Heat shock cognate 71 kDa protein | 1 |
Data from ChEMBL 36 via Core Engine