Compound Detail
CHEMBL161297
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NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL161297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNMRTURMRZKVDV-NLELQJKNSA-N |
| Parent Compound | CHEMBL228077 |
| Active Moiety | CHEMBL228077 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
-3.48
ALogP
7
HBA
6
HBD
203.8
PSA (Ų)
0.09
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.19 | 4.19 | 65000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 3.89 | 3.89 | 128000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | IC50 | 3.06 | 3.06 | 880000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 100.0 | nM | 7.0 | Binding affinity towards neuronal nitric oxide synthase (nNOS) | 14736250 |
| Nitric oxide synthase 1 | IC50 | = | 640.0 | nM | 6.19 | Inhibitory activity against neuronal nitric oxide synthase (nNOS) | 14736250 |
| Nitric oxide synthase, inducible | IC50 | = | 29000.0 | nM | 4.54 | Binding affinity towards inducible nitric oxide synthase (iNOS) | 14736250 |
| Nitric oxide synthase, inducible | Ki | = | 65000.0 | nM | 4.19 | Inhibitory activity against inducible nitric oxide synthase (iNOS) | 14736250 |
| Nitric oxide synthase 3 | Ki | = | 128000.0 | nM | 3.89 | Binding affinity towards endothelial nitric oxide synthase (eNOS) | 14736250 |
| Nitric oxide synthase 3 | IC50 | = | 880000.0 | nM | 3.06 | 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