Compound Detail
CHEMBL419740
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Basic Information
| ChEMBL ID | CHEMBL419740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPQAJKGBNGGGQF-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
1.55
ALogP
2
HBA
3
HBD
61.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Ki 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 7.4 | 7.4 | 40.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4802 | IC50 | 6.32 | 6.14 | 480.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity against neuronal nitric oxide synthase (nNOS) | 14736250 |
| Nitric oxide synthase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human nNOS | 23458846 |
| Nitric oxide synthase 1 | Ki | = | 40.0 | nM | 7.4 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| Nitric oxide synthase 1 | Ki | = | 40.0 | nM | 7.4 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| Nitric oxide synthase 3 | IC50 | = | 480.0 | nM | 6.32 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 14736250 |
| Nitric oxide synthase 3 | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 14736250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447959 | 10.1021/jm990111c | Unchecked | 2 |
| 14736250 | 10.1021/jm030297m | Nitric oxide synthase 3 | 2 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 2 |
| 14736250 | 10.1021/jm030297m | Nitric oxide synthase 1 | 1 |
| 23458846 | 10.1021/jm3015926 | Unchecked | 1 |
| 23458846 | 10.1021/jm3015926 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine