Compound Detail
CHEMBL297207
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Basic Information
| ChEMBL ID | CHEMBL297207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NELRAXFUVXHFQP-NSHDSACASA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
-0.24
ALogP
6
HBA
5
HBD
157.6
PSA (Ų)
0.14
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 5.26 | 5.26 | 5550.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.26 | 4.73 | 5550.0 | 3 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.53 | 4.53 | 29300.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.4 | 4.4 | 39800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 5550.0 | nM | 5.26 | Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS) | 12699384 |
| Unchecked | Ki | = | 5550.0 | nM | 5.26 | Inhibitory activity against neuronal nitric oxide synthase | 14667223 |
| Nitric oxide synthase, inducible | Ki | = | 29300.0 | nM | 4.53 | Inhibitory activity against Inducible nitric oxide synthase (iNOS) | 12699384 |
| Unchecked | Ki | = | 29300.0 | nM | 4.53 | Inhibitory activity against Inducible nitric oxide synthase | 14667223 |
| Nitric oxide synthase 3 | Ki | = | 39800.0 | nM | 4.4 | Inhibitory activity against endothelial nitric oxide synthase (eNOS) | 12699384 |
| Unchecked | Ki | = | 39800.0 | nM | 4.4 | 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 |
| 12699384 | 10.1021/jm0202932 | Nitric oxide synthase, inducible | 1 |
| 12699384 | 10.1021/jm0202932 | Nitric oxide synthase 3 | 1 |
| 14667223 | 10.1021/jm030301u | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine