Compound Detail
CHEMBL185584
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Basic Information
| ChEMBL ID | CHEMBL185584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLFGYTAETWRDBS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
112.2
MW (Da)
0.77
ALogP
2
HBA
1
HBD
38.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against Neuronal nitric oxide synthase | 15357988 |
| Nitric oxide synthase, inducible | IC50 | = | 300.0 | nM | 6.52 | Inhibitory activity against Inducible nitric oxide synthase | 15357988 |
| Nitric oxide synthase 3 | IC50 | = | 600.0 | nM | 6.22 | Inhibitory activity against Endothelial nitric oxide synthase | 15357988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15357988 | 10.1016/j.bmcl.2004.06.033 | Nitric oxide synthase 3 | 2 |
| 15357988 | 10.1016/j.bmcl.2004.06.033 | Nitric oxide synthase, inducible | 1 |
| 15357988 | 10.1016/j.bmcl.2004.06.033 | Nitric oxide synthase 1 | 1 |
| 15357988 | 10.1016/j.bmcl.2004.06.033 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine