Compound Detail
CHEMBL406557
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Basic Information
| ChEMBL ID | CHEMBL406557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJJVPMHKKLHRRK-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
315.2
MW (Da)
4.47
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
EC50 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Luciferin 4-monooxygenase CHEMBL5567 | IC50 | 6.0 | 5.4 | 1000.0 | 5 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 5.74 | 5.74 | 1827.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Luciferin 4-monooxygenase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Photinus pyralis luciferase | 18363348 |
| Nuclear factor NF-kappa-B complex | EC50 | = | 1827.0 | nM | 5.74 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| Luciferin 4-monooxygenase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of Photinus pyralis luciferase by Easy lite assay | 18363348 |
| Luciferin 4-monooxygenase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of Photinus pyralis luciferase by PK-Light assay | 18363348 |
| Luciferin 4-monooxygenase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay | 18363348 |
| Luciferin 4-monooxygenase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay | 18363348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18363348 | 10.1021/jm701302v | Luciferin 4-monooxygenase | 5 |
| 18363348 | 10.1021/jm701302v | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine