Compound Detail
CHEMBL354788
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Basic Information
| ChEMBL ID | CHEMBL354788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEFKRUHXJVFJLI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
249.2
MW (Da)
2.39
ALogP
4
HBA
2
HBD
63.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity of compound against human inducible nitric oxide synthase | 12620067 |
| Nitric oxide synthase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against human neuronal nitric oxide synthase | 12620067 |
| Nitric oxide synthase 3 | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against human endothelial nitric oxide synthase | 12620067 |
| DLD-1 | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against synthesis of inducible nitric oxide synthase by DLD-... | 12620067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 12620067 | 10.1021/jm0255926 | Nitric oxide synthase, inducible | 1 |
| 12620067 | 10.1021/jm0255926 | Nitric oxide synthase 3 | 1 |
| 12620067 | 10.1021/jm0255926 | Nitric oxide synthase 1 | 1 |
| 12620067 | 10.1021/jm0255926 | DLD-1 | 1 |
| 12620067 | 10.1021/jm0255926 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine