Compound Detail
CHEMBL295429
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Basic Information
| ChEMBL ID | CHEMBL295429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRDGOJQPHWAEES-RKDXNWHRSA-N |
2
Targets
4
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 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.05 | 5.285 | 890.0 | 2 |
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 | Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS) | 12699384 |
| Unchecked | Ki | = | 890.0 | nM | 6.05 | Inhibitory activity against neuronal nitric oxide synthase | 14667223 |
| Unchecked | Ki | = | 30000.0 | nM | 4.52 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 14667223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14667223 | 10.1021/jm030301u | Unchecked | 4 |
| 12699384 | 10.1021/jm0202932 | Unchecked | 2 |
| 12699384 | 10.1021/jm0202932 | Nitric oxide synthase 1 | 1 |
| 14667223 | 10.1021/jm030301u | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine