Compound Detail
CHEMBL444083
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NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL444083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUSSMNOENOGGGY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
5.04
ALogP
5
HBA
2
HBD
82.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Ki 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 8.44 | 8.01 | 3.6 | 2 |
| Cell line CHEMBL614840 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.05 | 6.9367 | 89.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 138.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 111.0 | mL.min-1.g-1 | Cavia porcellus |
| CL | 13.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 3.63 | nM | 8.44 | Binding affinity for recombinant human Histamine H1 receptor expressed in CHO K1... | 15686917 |
| Cell line | IC50 | = | 6.0 | nM | 8.22 | inhibitory activity against human CYP3A4 production | 15482930 |
| Histamine H1 receptor | Ki | = | 26.0 | nM | 7.58 | Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells | 15482930 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 89.0 | nM | 7.05 | Inhibitory concentration against 5-lipoxygenase in human whole blood | 15686917 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 89.0 | nM | 7.05 | Inhibition of 5-lipoxygenase activity in human whole blood assay | 15482930 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 193.0 | nM | 6.71 | Inhibitory concentration against human 5-lipoxygenase | 15686917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482930 | 10.1016/j.bmcl.2004.08.060 | ADMET | 3 |
| 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 |
| 15482930 | 10.1016/j.bmcl.2004.08.060 | Histamine H1 receptor | 1 |
| 15482930 | 10.1016/j.bmcl.2004.08.060 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 15482930 | 10.1016/j.bmcl.2004.08.060 | Cell line | 1 |
Data from ChEMBL 36 via Core Engine