Compound Detail
CHEMBL315857
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Basic Information
| ChEMBL ID | CHEMBL315857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTLJSJNKRLFVSJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
112.2
MW (Da)
0.92
ALogP
2
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 6 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.7 | 5.695 | 2000.0 | 2 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.46 | 5.46 | 3500.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.82 | 4.81 | 15250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against human inducible nitric oxide synthase | 8576908 |
| Nitric oxide synthase, inducible | IC50 | = | 2060.0 | nM | 5.69 | Inhibition of inducible nitric oxide synthase | 11551770 |
| Nitric oxide synthase 1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory activity against human Neuronal nitric oxide synthase | 8576908 |
| Nitric oxide synthase 1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Neuronal nitric oxide synthase | 11551770 |
| Nitric oxide synthase 3 | IC50 | = | 15250.0 | nM | 4.82 | Inhibition of endothelial nitric oxide synthase | 11551770 |
| Nitric oxide synthase 3 | IC50 | = | 16000.0 | nM | 4.8 | 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 |
| 11551770 | 10.1016/s0960-894x(01)00523-6 | Nitric oxide synthase, inducible | 1 |
| 11551770 | 10.1016/s0960-894x(01)00523-6 | Nitric oxide synthase 3 | 1 |
| 11551770 | 10.1016/s0960-894x(01)00523-6 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine