Compound Detail
CHEMBL306541
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Basic Information
| ChEMBL ID | CHEMBL306541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQXQEOIFIUJLIE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
116.2
MW (Da)
0.44
ALogP
3
HBA
1
HBD
38.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against human inducible nitric oxide synthase | 8576908 |
| Nitric oxide synthase 1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against human Neuronal nitric oxide synthase | 8576908 |
| Nitric oxide synthase 3 | IC50 | = | 7100.0 | nM | 5.15 | Inhibitory activity against human Endothelial nitric oxide synthase | 8576908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576908 | 10.1021/jm950766n | Unchecked | 2 |
| 8576908 | 10.1021/jm950766n | Nitric oxide synthase, inducible | 1 |
| 8576908 | 10.1021/jm950766n | Nitric oxide synthase 3 | 1 |
| 8576908 | 10.1021/jm950766n | Nitric oxide synthase 1 | 1 |
| 10377228 | 10.1021/jm980721x | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine