Compound Detail
CHEMBL460616
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Basic Information
| ChEMBL ID | CHEMBL460616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLNIGXYHGQLWLD-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.0
MW (Da)
7.06
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.16 | 5.985 | 700.0 | 4 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of 5-LO in PMNL cells | 19053751 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 730.0 | nM | 6.14 | Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes | 24171493 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free ... | 19053751 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... | 24171493 |
| Prostaglandin E synthase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by c... | 19053751 |
| Prostaglandin E synthase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of mPGES-1 (unknown origin) | 24171493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053751 | 10.1021/jm801085s | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 19053751 | 10.1021/jm801085s | Prostaglandin E synthase | 2 |
| 19053751 | 10.1021/jm801085s | Prostaglandin G/H synthase 1 | 2 |
| 19053751 | 10.1021/jm801085s | Prostaglandin G/H synthase 2 | 2 |
| 24171493 | 10.1021/jm401557w | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 24171493 | 10.1021/jm401557w | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine