Compound Detail
CHEMBL2092928
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NCCCC[C@H](N)C(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2092928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGOPHOOLGZGBQI-OULXEKPRSA-N |
| Parent Compound | CHEMBL346350 |
| Active Moiety | CHEMBL346350 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
-2.71
ALogP
7
HBA
6
HBD
217.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 890.0 | nM | 6.05 | Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neur... | 10447959 |
| Nitric oxide synthase 3 | Ki | = | 30000.0 | nM | 4.52 | Nitric Oxide Synthase Inhibitory activity tested against recombinant bovine eNOS... | 10447959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447959 | 10.1021/jm990111c | Unchecked | 2 |
| 10447959 | 10.1021/jm990111c | Nitric oxide synthase 1 | 1 |
| 10447959 | 10.1021/jm990111c | Nitric oxide synthase, inducible | 1 |
| 10447959 | 10.1021/jm990111c | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine