Compound Detail
CHEMBL161925
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Basic Information
| ChEMBL ID | CHEMBL161925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPZWVCKSXOJCDJ-KNQAVFIVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
385.9
MW (Da)
5.04
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.68
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of human neuronal nitric oxide synthase | 14741281 |
| Nitric oxide synthase, inducible | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human inducible nitric oxide synthase | 14741281 |
| Nitric oxide synthase 3 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human endothelial nitric oxide synthase | 14741281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741281 | 10.1016/j.bmcl.2003.11.022 | No relevant target | 1 |
| 14741281 | 10.1016/j.bmcl.2003.11.022 | Nitric oxide synthase 1 | 1 |
| 14741281 | 10.1016/j.bmcl.2003.11.022 | Nitric oxide synthase 3 | 1 |
| 14741281 | 10.1016/j.bmcl.2003.11.022 | Nitric oxide synthase, inducible | 1 |
| 14741281 | 10.1016/j.bmcl.2003.11.022 | Nitric-oxide synthase (endothelial and brain) | 1 |
| 14741281 | 10.1016/j.bmcl.2003.11.022 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine