Compound Detail
CHEMBL3407806
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Basic Information
| ChEMBL ID | CHEMBL3407806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUBZIAKISXGBKA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3547141 |
| Active Moiety | CHEMBL3547141 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.05
ALogP
6
HBA
2
HBD
67.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.43 | 6.43 | 368.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 5.19 | 5.19 | 6400.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 368.0 | nM | 6.43 | Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia co... | 25489882 |
| Nitric oxide synthase, inducible | Ki | = | 6400.0 | nM | 5.19 | Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in ... | 25489882 |
| Nitric oxide synthase 3 | Ki | = | 40000.0 | nM | 4.4 | Binding affinity to recombinant bovine endothelial NOS overexpressed in Escheric... | 25489882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25489882 | 10.1021/jm501719e | Nitric oxide synthase 1 | 2 |
| 25489882 | 10.1021/jm501719e | Unchecked | 2 |
| 25489882 | 10.1021/jm501719e | Nitric oxide synthase, inducible | 1 |
| 25489882 | 10.1021/jm501719e | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine