Compound Detail
CHEMBL112866
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Basic Information
| ChEMBL ID | CHEMBL112866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWSIMOBDLUORJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.8
MW (Da)
3.46
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 53.0 | nM | 7.28 | In vitro inhibition of human Inducible nitric oxide synthase. | 15163211 |
| Nitric oxide synthase, inducible | IC50 | = | 53.0 | nM | 7.28 | Inhibition of iNOS | 18357974 |
| Nitric oxide synthase 1 | IC50 | = | 7800.0 | nM | 5.11 | In vitro inhibition of human neuronal nitric oxide synthase. | 15163211 |
| Nitric oxide synthase 3 | IC50 | = | 36000.0 | nM | 4.44 | In vitro inhibition of human endothelial nitric oxide synthase. | 15163211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase, inducible | 1 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 3 | 1 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 1 | 1 |
| 18357974 | 10.1021/jm701314u | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine