Compound Detail
CHEMBL511979
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Basic Information
| ChEMBL ID | CHEMBL511979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAESPPVVRGBJJH-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
317.8
MW (Da)
4.61
ALogP
5
HBA
1
HBD
47.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
IC50 1 meas. best 7.0
Kd 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sonic hedgehog protein CHEMBL5387 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.49 | 5.175 | 3224.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sonic hedgehog protein | IC50 | = | 100.0 | nM | 7.0 | Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase... | 19309080 |
| Hepatitis C virus | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against HCV genotype 1b infected in human Huh7 cells assessed... | 26241789 |
| Unchecked | Kd | = | 1700.0 | nM | 5.77 | Binding affinity to HCV NS4B protease by fluorescence assay | 26241789 |
| Unchecked | EC50 | = | 3224.0 | nM | 5.49 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 13971.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19309080 | 10.1021/jm801420y | Sonic hedgehog protein | 1 |
| 26241789 | 10.1021/acs.jmedchem.5b00825 | Hepatitis C virus | 1 |
| 26241789 | 10.1021/acs.jmedchem.5b00825 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine