Compound Detail
CHEMBL3884151
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CCCCCC(O)CC(=O)CCc1cc(OC)c(O)c(-c2cc(CCC(=O)CC(O)CCCCC)cc(OC)c2O)c1
Basic Information
| ChEMBL ID | CHEMBL3884151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXEPVAYIMVKWSC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
6.45
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.26 | 4.23 | 54800.0 | 2 |
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 4.11 | 4.11 | 77820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 54800.0 | nM | 4.26 | Cytotoxicity against human HF19 cells assessed as reduction in cell viability af... | 28065501 |
| NON-PROTEIN TARGET | IC50 | = | 63120.0 | nM | 4.2 | Cytotoxicity against human TIG1 cells assessed as reduction in cell viability af... | 28065501 |
| Leukotriene A-4 hydrolase | IC50 | = | 77820.0 | nM | 4.11 | Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase ac... | 28065501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28065501 | 10.1016/j.bmc.2016.12.048 | NON-PROTEIN TARGET | 3 |
| 28065501 | 10.1016/j.bmc.2016.12.048 | Leukotriene A-4 hydrolase | 2 |
| 28065501 | 10.1016/j.bmc.2016.12.048 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine