Compound Detail
CHEMBL179590
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CCOC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL179590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDAIZSJPULESPS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.12
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Ki 1 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.14 | 6.79 | 72.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 5.89 | nM | 8.23 | Binding affinity for human Histamine H1 receptor in CHO K1 cells | 15686917 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 72.0 | nM | 7.14 | Inhibitory concentration against 5-lipoxygenase in human whole blood | 15686917 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 365.0 | nM | 6.44 | 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