Compound Detail
CHEMBL3883497
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Basic Information
| ChEMBL ID | CHEMBL3883497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIULWNKTYPZYAN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
4.79
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 4.82 | 4.745 | 15240.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.48 | 4.48 | 33360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase | IC50 | = | 15240.0 | nM | 4.82 | Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase ac... | 28065501 |
| Leukotriene A-4 hydrolase | IC50 | = | 21590.0 | nM | 4.67 | Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activ... | 28065501 |
| NON-PROTEIN TARGET | IC50 | = | 33360.0 | nM | 4.48 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28065501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28065501 | 10.1016/j.bmc.2016.12.048 | NON-PROTEIN TARGET | 3 |
| 32696644 | 10.1021/acs.jmedchem.0c00630 | HTH-type quorum-sensing regulator RhlR | 3 |
| 28065501 | 10.1016/j.bmc.2016.12.048 | Leukotriene A-4 hydrolase | 2 |
| 29135250 | 10.1021/acs.jmedchem.7b01426 | Unchecked | 2 |
| 29135250 | 10.1021/acs.jmedchem.7b01426 | Pseudomonas aeruginosa | 2 |
| 28065501 | 10.1016/j.bmc.2016.12.048 | HCT-116 | 1 |
| 32696644 | 10.1021/acs.jmedchem.0c00630 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine