Compound Detail
CHEMBL4449485
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Basic Information
| ChEMBL ID | CHEMBL4449485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPKIQACLHOSWIL-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
355.5
MW (Da)
4.56
ALogP
2
HBA
2
HBD
44.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.75 | 6.75 | 180.0 | 2 |
| Potassium channel subfamily T member 1 CHEMBL4739688 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthalde... | 36318728 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of sEH (unknown origin) | 37334504 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) as... | 36318728 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of 5-LOX (unknown origin) | 37334504 |
| Potassium channel subfamily T member 1 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells assessed a... | 38782404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38782404 | 10.1021/acs.jmedchem.4c00268 | Potassium channel subfamily T member 1 | 4 |
| 31815462 | 10.1021/acs.jmedchem.9b00796 | Potassium voltage-gated channel subfamily KQT member 2 | 2 |
| 36318728 | 10.1021/acs.jmedchem.2c00817 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 36318728 | 10.1021/acs.jmedchem.2c00817 | Bifunctional epoxide hydrolase 2 | 1 |
| 37334504 | 10.1021/acs.jmedchem.3c00831 | Bifunctional epoxide hydrolase 2 | 1 |
| 37334504 | 10.1021/acs.jmedchem.3c00831 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 38782404 | 10.1021/acs.jmedchem.4c00268 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine