Compound Detail
CHEMBL114563
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Basic Information
| ChEMBL ID | CHEMBL114563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRPQWVBQYHJTFW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
3.26
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of leukotriene A4 hydrolase in human recombinant assay | 12419366 |
| Leukotriene A-4 hydrolase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human leukotriene A4 hydrolase | 21377770 |
| Homo sapiens | IC50 | = | 180.0 | nM | 6.75 | Inhibition of leukotriene B4 production in human whole blood | 12419366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12419366 | 10.1016/s0960-894x(02)00760-6 | Leukotriene A-4 hydrolase | 1 |
| 12419366 | 10.1016/s0960-894x(02)00760-6 | Homo sapiens | 1 |
| 12419366 | 10.1016/s0960-894x(02)00760-6 | Mus musculus | 1 |
| 21377770 | 10.1016/j.ejmech.2011.02.007 | Leukotriene A-4 hydrolase | 1 |
Data from ChEMBL 36 via Core Engine