Compound Detail
CHEMBL1766628
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Basic Information
| ChEMBL ID | CHEMBL1766628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMLDOJCIZDOHGB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
4.98
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.62 | 6.62 | 241.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 5.76 | 5.76 | 1740.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 5.64 | 5.64 | 2270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 241.0 | nM | 6.62 | Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spect... | 21410186 |
| Nitric oxide synthase 3 | Ki | = | 1740.0 | nM | 5.76 | Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis sp... | 21410186 |
| Nitric oxide synthase, inducible | Ki | = | 2270.0 | nM | 5.64 | Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by... | 21410186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21410186 | 10.1021/jm101071n | Unchecked | 2 |
| 21410186 | 10.1021/jm101071n | Nitric oxide synthase, inducible | 1 |
| 21410186 | 10.1021/jm101071n | Nitric oxide synthase 3 | 1 |
| 21410186 | 10.1021/jm101071n | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine