Compound Detail
CHEMBL51478
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL51478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSONSIPOXDCBQT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
271.4
MW (Da)
3.26
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.97 | 4.97 | 10715.2 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.58 | 4.58 | 26302.7 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.57 | 4.57 | 26915.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 86.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 10715.19 | nM | 4.97 | Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 3 | IC50 | = | 26302.68 | nM | 4.58 | Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 1 | IC50 | = | 26915.35 | nM | 4.57 | Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 9599229 | 10.1021/jm970165r | Helicobacter pylori | 1 |
| 9599229 | 10.1021/jm970165r | No relevant target | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase, inducible | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase 3 | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine