Compound Detail
CHEMBL98383
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NCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OCc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL98383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGNXHFQMQHHYBF-KBPBESRZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
-1.52
ALogP
8
HBA
6
HBD
230.1
PSA (Ų)
0.07
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 52000.0 | nM | 4.28 | Binding affinity against bovine brain nNOS (neuronal). | 10956202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956202 | 10.1021/jm000127z | Nitric oxide synthase 1 | 1 |
| 10956202 | 10.1021/jm000127z | Nitric oxide synthase, inducible | 1 |
| 10956202 | 10.1021/jm000127z | Nitric oxide synthase 3 | 1 |
| 10956202 | 10.1021/jm000127z | Unchecked | 1 |
| 10956202 | 10.1021/jm000127z | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine