Compound Detail
CHEMBL330548
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Basic Information
| ChEMBL ID | CHEMBL330548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJBIVIJNRYYPRZ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
114.2
MW (Da)
-0.24
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.06 | 4.905 | 8700.0 | 2 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.93 | 4.89 | 11800.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.6 | 4.37 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 8700.0 | nM | 5.06 | Inhibitory concentration against Neuronal nitric oxide synthase | 15501067 |
| Nitric oxide synthase, inducible | IC50 | = | 11800.0 | nM | 4.93 | Inhibitory concentration against Inducible nitric oxide synthase | 15501067 |
| Nitric oxide synthase, inducible | IC50 | = | 14030.0 | nM | 4.85 | Inhibition of inducible nitric oxide synthase | 11551770 |
| Nitric oxide synthase 1 | IC50 | = | 17740.0 | nM | 4.75 | Inhibition of Neuronal nitric oxide synthase | 11551770 |
| Nitric oxide synthase 3 | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory concentration against Endothelial nitric oxide synthase | 15501067 |
| Nitric oxide synthase 3 | IC50 | = | 72680.0 | nM | 4.14 | Inhibition of endothelial nitric oxide synthase | 11551770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 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 |
| 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 |
Data from ChEMBL 36 via Core Engine