Compound Detail
CHEMBL222146
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Basic Information
| ChEMBL ID | CHEMBL222146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITXUVIRIRIWMQU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
6.56
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 830.0 | nM | 6.08 | Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionoph... | 15566290 |
| Prostaglandin G/H synthase 2 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic ... | 15566290 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1810.0 | nM | 5.74 | Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic ... | 15566290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566290 | 10.1021/jm0407761 | LNCaP | 5 |
| 15566290 | 10.1021/jm0407761 | Prostaglandin G/H synthase 1 | 1 |
| 15566290 | 10.1021/jm0407761 | Prostaglandin G/H synthase 2 | 1 |
| 15566290 | 10.1021/jm0407761 | Unchecked | 1 |
| 15566290 | 10.1021/jm0407761 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 15566290 | 10.1021/jm0407761 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine