Compound Detail
CHEMBL447987
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL447987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDQNOFICLCGYFJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
245.2
MW (Da)
1.98
ALogP
5
HBA
0
HBD
78.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.76
Ki 2 meas. best 4.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma CHEMBL613424 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 4.13 | 4.13 | 74000.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma | IC50 | = | 1750.0 | nM | 5.76 | Antioxidant activity in human plasma assessed as inhibition of Fe2+-induced lipi... | 22280820 |
| NON-PROTEIN TARGET | IC50 | = | 70000.0 | nM | 4.16 | Antioxidant activity assessed as NADH oxidation-induced superoxide radical scave... | 22280820 |
| Nitric oxide synthase 1 | Ki | = | 74000.0 | nM | 4.13 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| Nitric oxide synthase 1 | Ki | = | 74000.0 | nM | 4.13 | Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells a... | 22280820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0251-3 | Candida albicans | 2 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | NON-PROTEIN TARGET | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Radical scavenging activity | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Nitric oxide synthase, inducible | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Nitric oxide synthase 3 | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Nitric oxide synthase 1 | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine