Compound Detail
CHEMBL222808
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Basic Information
| ChEMBL ID | CHEMBL222808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRCWHTNRFUVIQT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
3.87
ALogP
6
HBA
4
HBD
149.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human 12-hLO | 17826100 |
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of human AICAR Tfase | 15615517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17826100 | 10.1016/j.bmc.2007.08.015 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 4 |
| 17826100 | 10.1016/j.bmc.2007.08.015 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 3 |
| 15615517 | 10.1021/jm049504o | Bifunctional purine biosynthesis protein ATIC | 1 |
| 17826100 | 10.1016/j.bmc.2007.08.015 | Unchecked | 1 |
| 22524450 | 10.1021/jm201624h | M-phase inducer phosphatase 2 | 1 |
Data from ChEMBL 36 via Core Engine