Compound Detail
CHEMBL276725
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Basic Information
| ChEMBL ID | CHEMBL276725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWEICGMKXPNXNU-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
134.1
MW (Da)
1.27
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Kd 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| D-amino-acid oxidase CHEMBL6172 | Kd | 5.35 | 5.35 | 4430.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 700.0 | nM | 6.16 | In vitro inhibition of LTB4 (LT) production in dog blood | 1848292 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibition of LTB4 production was measured in rat blood | 1848292 |
| D-amino-acid oxidase | Kd | = | 4430.0 | nM | 5.35 | Binding affinity to pig kidney DAAO by ITC method | 29472125 |
| Cyclooxygenase | IC50 | = | 30000.0 | nM | 4.52 | In vitro inhibition of PGE-2 production was measured in rat blood | 1848292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6737419 | 10.1021/jm00372a011 | Mus musculus | 3 |
| 1848292 | 10.1021/jm00107a023 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 21334118 | 10.1016/j.ejmech.2011.01.027 | Nitric oxide synthase 1 | 2 |
| 1848292 | 10.1021/jm00107a023 | Cyclooxygenase | 1 |
| 1848292 | 10.1021/jm00107a023 | Canis familiaris | 1 |
| 19679481 | 10.1016/j.bmc.2009.07.067 | Nitric oxide synthase 1 | 1 |
| 21334118 | 10.1016/j.ejmech.2011.01.027 | Nitric oxide synthase, inducible | 1 |
| 29472125 | 10.1016/j.bmc.2018.02.004 | No relevant target | 1 |
| 29472125 | 10.1016/j.bmc.2018.02.004 | D-amino-acid oxidase | 1 |
Data from ChEMBL 36 via Core Engine