Compound Detail
CHEMBL186985
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Basic Information
| ChEMBL ID | CHEMBL186985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWOQAUBWIBZBLQ-SSDOTTSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
172.3
MW (Da)
1.65
ALogP
3
HBA
1
HBD
38.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 1200.0 | nM | 5.92 | Inhibitory concentration against Inducible nitric oxide synthase | 15501067 |
| Nitric oxide synthase 1 | IC50 | = | 7100.0 | nM | 5.15 | Inhibitory concentration against Neuronal nitric oxide synthase | 15501067 |
| Nitric oxide synthase 3 | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory concentration against Endothelial nitric oxide synthase | 15501067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15501067 | 10.1016/j.bmcl.2004.09.019 | Nitric oxide synthase 1 | 1 |
| 15501067 | 10.1016/j.bmcl.2004.09.019 | Nitric-oxide synthase (endothelial and brain) | 1 |
| 15501067 | 10.1016/j.bmcl.2004.09.019 | Nitric oxide synthase, inducible | 1 |
| 15501067 | 10.1016/j.bmcl.2004.09.019 | Nitric oxide synthase 3 | 1 |
| 15501067 | 10.1016/j.bmcl.2004.09.019 | Nitric oxide synthase (inducible and endothelial) | 1 |
Data from ChEMBL 36 via Core Engine