Compound Detail
CHEMBL3113617
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Basic Information
| ChEMBL ID | CHEMBL3113617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFZWCDJCCQBGPO-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
1.57
ALogP
6
HBA
2
HBD
122.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.07
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.04 | 5.04 | 9110.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.04 | 4.04 | 90110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.07 | 10'6/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | Ki | = | 8.4 | nM | 8.08 | Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry | 24508141 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 8.6 | nM | 8.07 | Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5... | 24508141 |
| Unchecked | IC50 | = | 8.6 | nM | 8.07 | Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s... | 25956953 |
| Prostaglandin G/H synthase 2 | IC50 | = | 9110.0 | nM | 5.04 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
| Prostaglandin G/H synthase 1 | IC50 | = | 90110.0 | nM | 4.04 | Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid... | 25956953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24508141 | 10.1016/j.bmc.2014.01.027 | Polyunsaturated fatty acid 5-lipoxygenase | 8 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Unchecked | 2 |
| 24508141 | 10.1016/j.bmc.2014.01.027 | HeLa | 1 |
| 24508141 | 10.1016/j.bmc.2014.01.027 | Phospholipase A2 | 1 |
| 24508141 | 10.1016/j.bmc.2014.01.027 | Prostaglandin G/H synthase 1 | 1 |
| 24508141 | 10.1016/j.bmc.2014.01.027 | Prostaglandin G/H synthase 2 | 1 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 1 | 1 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine