Compound Detail
CHEMBL1169419
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N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1169419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNMRTURMRZKVDV-BNJBZVRKSA-N |
| Parent Compound | CHEMBL524324 |
| Active Moiety | CHEMBL524324 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
-3.27
ALogP
7
HBA
7
HBD
201.3
PSA (Ų)
0.08
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Ki 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 3.96 | 3.96 | 110000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 3.7 | 3.7 | 199000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 3.36 | 3.36 | 441000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | IC50 | 3.12 | 3.12 | 760000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity towards neuronal nitric oxide synthase (nNOS) | 14736250 |
| Nitric oxide synthase 1 | IC50 | = | 9600.0 | nM | 5.02 | Inhibitory activity against neuronal nitric oxide synthase (nNOS) | 14736250 |
| Nitric oxide synthase 3 | Ki | = | 110000.0 | nM | 3.96 | Binding affinity towards endothelial nitric oxide synthase (eNOS) | 14736250 |
| Nitric oxide synthase, inducible | IC50 | = | 199000.0 | nM | 3.7 | Binding affinity towards inducible nitric oxide synthase (iNOS) | 14736250 |
| Nitric oxide synthase, inducible | Ki | = | 441000.0 | nM | 3.36 | Inhibitory activity against inducible nitric oxide synthase (iNOS) | 14736250 |
| Nitric oxide synthase 3 | IC50 | = | 760000.0 | nM | 3.12 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 14736250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736250 | 10.1021/jm030297m | Nitric oxide synthase 1 | 3 |
| 14736250 | 10.1021/jm030297m | Nitric oxide synthase, inducible | 3 |
| 14736250 | 10.1021/jm030297m | Nitric oxide synthase 3 | 2 |
Data from ChEMBL 36 via Core Engine