Compound Detail
CHEMBL3884665
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Basic Information
| ChEMBL ID | CHEMBL3884665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTDSTOFIWVREAP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
4.87
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 5.52 | 5.33 | 3010.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.67 | 4.375 | 21510.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene A-4 hydrolase | IC50 | = | 3010.0 | nM | 5.52 | Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activ... | 28065501 |
| Leukotriene A-4 hydrolase | IC50 | = | 7250.0 | nM | 5.14 | Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase ac... | 28065501 |
| NON-PROTEIN TARGET | IC50 | = | 21510.0 | nM | 4.67 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28065501 |
| NON-PROTEIN TARGET | IC50 | = | 83240.0 | nM | 4.08 | Cytotoxicity against human TIG1 cells assessed as reduction in cell viability af... | 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