Compound Detail
CHEMBL427286
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N=C(NCCC[C@H](N)C(=O)N(O)[C@H]1CN[C@H](C(N)=O)C1)N[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL427286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTHMJCQUZVLLJU-CSMHCCOUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
-3.17
ALogP
8
HBA
7
HBD
212.7
PSA (Ų)
0.06
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 310.0 | nM | 6.51 | Inhibition of bovine recombinant neuronal NOS by hemoglobin capture assay | 17425297 |
| Nitric oxide synthase, inducible | Ki | = | 16000.0 | nM | 4.8 | Inhibition of mouse recombinant inducible NOS by hemoglobin capture assay | 17425297 |
| Nitric oxide synthase 3 | Ki | = | 35000.0 | nM | 4.46 | Inhibition of bovine recombinant endothelial NOS by hemoglobin capture assay | 17425297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17425297 | 10.1021/jm061305c | Unchecked | 3 |
| 17425297 | 10.1021/jm061305c | Nitric oxide synthase, inducible | 1 |
| 17425297 | 10.1021/jm061305c | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine