Compound Detail
CHEMBL545670
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Basic Information
| ChEMBL ID | CHEMBL545670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBEMJCMXFQUDGP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL500901 |
| Active Moiety | CHEMBL500901 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
2.96
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 1600.0 | nM | 5.8 | Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS)... | 9191968 |
| Nitric oxide synthase 3 | Ki | = | 12000.0 | nM | 4.92 | Inhibitory activity against human vascular endothelial nitric oxide synthase. | 9191968 |
| Nitric oxide synthase, inducible | Ki | = | 63000.0 | nM | 4.2 | Inhibitory activity against human inducible nitric oxide synthase (iNOS). | 9191968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191968 | 10.1021/jm960785c | Nitric oxide synthase, inducible | 1 |
| 9191968 | 10.1021/jm960785c | Nitric oxide synthase 3 | 1 |
| 9191968 | 10.1021/jm960785c | Nitric oxide synthase 1 | 1 |
| 9191968 | 10.1021/jm960785c | Nitric oxide sythases; iNOS & nNOS | 1 |
| 9191968 | 10.1021/jm960785c | Nitric-oxide synthase (endothelial and brain) | 1 |
Data from ChEMBL 36 via Core Engine