Compound Detail
CHEMBL551051
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Basic Information
| ChEMBL ID | CHEMBL551051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJQBOBGVBBZLJU-OAHLLOKOSA-N |
3
Targets
3
Activities
2
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
4.02
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Ki 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human papillomavirus type 16 CHEMBL613205 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Dengue virus CHEMBL613757 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Ki | 6.69 | 6.69 | 203.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.1 | mL.min-1.kg-1 | Macaca mulatta |
| F | 56.0 | % | Rattus norvegicus |
| F | 35.0 | % | Canis lupus familiaris |
| F | 56.0 | % | Macaca mulatta |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 9.5 | hr | Canis lupus familiaris |
| T1/2 | 3.6 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human papillomavirus type 16 | IC50 | = | 5.0 | nM | 8.3 | Antiviral activity against Human papillomavirus 16 infected in human W12-20850 c... | 19556128 |
| Dengue virus | IC50 | = | 13.3 | nM | 7.88 | Antiviral activity against Dengue virus assessed as reduction in virus replicati... | 31557612 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Ki | = | 203.0 | nM | 6.69 | Inhibition of human DHODH | 31557612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Rattus norvegicus | 4 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Canis familiaris | 4 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Rhesus monkey | 4 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Unchecked | 2 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Human papillomavirus type 16 | 1 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | HFF | 1 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Cytochrome P450 2D6 | 1 |
| 19556128 | 10.1016/j.bmcl.2009.06.001 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31420268 | 10.1016/j.bmcl.2019.08.010 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 31557612 | 10.1016/j.ejmech.2019.111681 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 31557612 | 10.1016/j.ejmech.2019.111681 | Dengue virus | 1 |
Data from ChEMBL 36 via Core Engine