Compound Detail
CHEMBL1946354
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Basic Information
| ChEMBL ID | CHEMBL1946354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCCRBQBHOWCSJO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
2.22
ALogP
6
HBA
0
HBD
90.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 4.5 | 4.5 | 31660.0 | 1 |
| Nitric oxide synthase 3 CHEMBL2643 | Ki | 4.15 | 4.15 | 70250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 31660.0 | nM | 4.5 | Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells a... | 22280820 |
| Nitric oxide synthase 3 | Ki | = | 70250.0 | nM | 4.15 | Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to meth... | 22280820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Nitric oxide synthase, inducible | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Nitric oxide synthase 3 | 1 |
| 22280820 | 10.1016/j.ejmech.2012.01.002 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine