Compound Detail
CHEMBL48861
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Basic Information
| ChEMBL ID | CHEMBL48861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBPVPACEIIEXCK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
0.00
ALogP
3
HBA
4
HBD
113.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.08 | 5.08 | 8400.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 5.06 | 5.06 | 8800.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 8400.0 | nM | 5.08 | Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase | - |
| Nitric oxide synthase 3 | Ki | = | 8800.0 | nM | 5.06 | Inhibitory constant for the inhibition of human Endothelial nitric oxide synthas... | - |
| Nitric oxide synthase, inducible | Ki | = | 96000.0 | nM | 4.02 | Inhibitory constant for the inhibition of human Inducible nitric oxide synthase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00309-0 | Nitric oxide synthase, inducible | 1 |
| - | 10.1016/S0960-894X(97)00309-0 | Nitric oxide synthase 3 | 1 |
| - | 10.1016/S0960-894X(97)00309-0 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine