Compound Detail
CHEMBL3091500
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Basic Information
| ChEMBL ID | CHEMBL3091500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJSVZPDYZGXUSG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.9
MW (Da)
7.28
ALogP
7
HBA
2
HBD
88.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.52 | 6.34 | 300.0 | 2 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukoc... | 24171493 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... | 24171493 |
| Prostaglandin E synthase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as su... | 24171493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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