Compound Detail
CHEMBL1813838
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Basic Information
| ChEMBL ID | CHEMBL1813838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWABWEIXJKCMFO-MRXNPFEDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.89
ALogP
6
HBA
0
HBD
37.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 2.2.15 CHEMBL4296438 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.43 | 5.43 | 3750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 2.2.15 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human HepG2(2.2.15) cells assessed as cell growth inhibitio... | 29317151 |
| Hepatitis C virus | EC50 | = | 3750.0 | nM | 5.43 | Antiviral activity against HCV genotype 1b con1 infected in human Huh-luc/neo-ET... | 29317151 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human Huh-luc/neo-ET cells assessed as cell growth inhibiti... | 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