Compound Detail
CHEMBL4064555
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Basic Information
| ChEMBL ID | CHEMBL4064555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJAIJURIMBUHLD-APPDUMDISA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
3.66
ALogP
4
HBA
0
HBD
77.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA (8-3)-desaturase CHEMBL5727 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Acyl-CoA (8-3)-desaturase CHEMBL5840 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 891.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 871.43 | nM | Mus musculus |
| Cmax | 22252.65 | nM | Canis lupus familiaris |
| F | 53.3 | % | Mus musculus |
| MRT | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA (8-3)-desaturase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]D... | 29023121 |
| Acyl-CoA (8-3)-desaturase | IC50 | = | 1.5 | nM | 8.82 | Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincub... | 29023121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Mus musculus | 8 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Unchecked | 2 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Canis familiaris | 2 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Cytochrome P450 2C9 | 2 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Acyl-CoA (8-3)-desaturase | 2 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Cytochrome P450 2D6 | 1 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Cytochrome P450 2C8 | 1 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Cytochrome P450 3A4 | 1 |
| 29023121 | 10.1021/acs.jmedchem.7b01210 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine