Compound Detail
CHEMBL1573436
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Basic Information
| ChEMBL ID | CHEMBL1573436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FREDZQWTOHKXRX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
377.3
MW (Da)
3.99
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.37 | 5.7533 | 430.0 | 3 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3225 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 288000.0 | nM | Mus musculus |
| Cmax | 5000.0 | nM | Mus musculus |
| T1/2 | 0.1667 | hr | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses... | 21739938 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses... | 21739938 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of 12-lipoxygenase in human platelets assessed as reduction of PAR1-A... | 21739938 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of mouse N-terminally His6-tagged 12-lipoxygenase expressed in SF9 in... | 21739938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21739938 | 10.1021/jm2005089 | Unchecked | 8 |
| 21739938 | 10.1021/jm2005089 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 8 |
| 21739938 | 10.1021/jm2005089 | Plasma | 4 |
| 21739938 | 10.1021/jm2005089 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 3 |
| 21739938 | 10.1021/jm2005089 | Brain | 3 |
| 21739938 | 10.1021/jm2005089 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 21739938 | 10.1021/jm2005089 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 2 |
| 21739938 | 10.1021/jm2005089 | No relevant target | 2 |
| 21739938 | 10.1021/jm2005089 | Caco-2 | 2 |
| 21739938 | 10.1021/jm2005089 | Prostaglandin G/H synthase 1 | 1 |
| 21739938 | 10.1021/jm2005089 | Prostaglandin G/H synthase 2 | 1 |
| 21739938 | 10.1021/jm2005089 | Liver | 1 |
| 21739938 | 10.1021/jm2005089 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine