Compound Detail
CHEMBL2113674
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NC(=O)[C@H](CO)NC(=O)[C@H](N)CCC/N=C(/N)N[N+](=O)[O-].O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2113674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZZNVBRYCSBIHJ-IBTYICNHSA-N |
| Parent Compound | CHEMBL2219602 |
| Active Moiety | CHEMBL2219602 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
-3.85
ALogP
7
HBA
6
HBD
212.0
PSA (Ų)
0.08
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 1250.0 | nM | 5.9 | Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neur... | 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