Compound Detail
CHEMBL112671
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Basic Information
| ChEMBL ID | CHEMBL112671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSXNVULMYZGNGF-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
3.45
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
Kd 3 meas. best 7.22
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 8.6 | 8.41 | 2.5 | 2 |
| Leukotriene A-4 hydrolase CHEMBL4618 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Leukotriene A-4 hydrolase CHEMBL4618 | Kd | 7.22 | 6.74 | 60.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase | IC50 | = | 2.5 | nM | 8.6 | Inhibition of leukotriene A4 hydrolase in human recombinant assay | 12419366 |
| Leukotriene A-4 hydrolase | Ki | = | 3.0 | nM | 8.52 | Non-competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene le... | 27651294 |
| Leukotriene A-4 hydrolase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-ta... | 27651294 |
| Homo sapiens | IC50 | = | 49.0 | nM | 7.31 | Inhibition of leukotriene B4 production in human whole blood | 12419366 |
| Leukotriene A-4 hydrolase | Kd | = | 60.0 | nM | 7.22 | Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader seque... | 27651294 |
| Leukotriene A-4 hydrolase | Kd | = | 290.0 | nM | 6.54 | Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader seque... | 27651294 |
| Leukotriene A-4 hydrolase | Kd | = | 350.0 | nM | 6.46 | Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader seque... | 27651294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27651294 | 10.1016/j.bmc.2016.08.047 | Leukotriene A-4 hydrolase | 7 |
| 12419366 | 10.1016/s0960-894x(02)00760-6 | Mus musculus | 2 |
| 12419366 | 10.1016/s0960-894x(02)00760-6 | Leukotriene A-4 hydrolase | 1 |
| 12419366 | 10.1016/s0960-894x(02)00760-6 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine