Compound Detail
CHEMBL185905
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NC(=O)N(O)CCC#Cc1ccc(OCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL185905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKSKLZDPBLSMIO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.1
MW (Da)
5.32
ALogP
5
HBA
2
HBD
91.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cell line CHEMBL614840 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 83.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 101.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 105.0 | mL.min-1.g-1 | Cavia porcellus |
| CL | 15.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 53.85 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cell line | IC50 | = | 6.0 | nM | 8.22 | inhibitory activity against human CYP3A4 production | 15482930 |
| Histamine H1 receptor | Ki | = | 19.0 | nM | 7.72 | Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells | 15482930 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 185.0 | nM | 6.73 | Inhibition of 5-lipoxygenase activity in human whole blood assay | 15482930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482930 | 10.1016/j.bmcl.2004.08.060 | ADMET | 8 |
| 15482930 | 10.1016/j.bmcl.2004.08.060 | Oryctolagus cuniculus | 2 |
| 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