Compound Detail
CHEMBL360666
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O=C(OCc1ccccc1)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL360666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDPRUJUFFYEDJC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
7.30
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 7.75 | 7.75 | 17.8 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.82 | 6.64 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 17.8 | nM | 7.75 | Binding affinity for human Histamine H1 receptor in CHO K1 cells | 15686917 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 150.0 | nM | 6.82 | Inhibitory concentration against 5-lipoxygenase in human whole blood | 15686917 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 350.0 | nM | 6.46 | Inhibitory concentration against human 5-lipoxygenase | 15686917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686917 | 10.1016/j.bmcl.2004.12.023 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 15686917 | 10.1016/j.bmcl.2004.12.023 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine