Compound Detail
CHEMBL2037345
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Basic Information
| ChEMBL ID | CHEMBL2037345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJKQOEXUDHHMJK-LICLKQGHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
3.03
ALogP
5
HBA
2
HBD
71.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.46
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 5.46 | 5.46 | 3462.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.17 | 4.17 | 67346.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | EC50 | = | 3462.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of recombinant 5-lipoxygenase expressed in Escherichia coli BL21 usin... | 24900445 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 67346.0 | nM | 4.17 | PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hy... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900445 | 10.1021/ml200286e | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine