Compound Detail
CHEMBL42969
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Basic Information
| ChEMBL ID | CHEMBL42969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWOZQXPAWBDKCL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
325.5
MW (Da)
3.54
ALogP
4
HBA
1
HBD
51.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.24 | 5.24 | 5750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 93.0 | nM | 7.03 | In vitro inhibition of rat neuronal nitric oxide synthase | 14998342 |
| Nitric oxide synthase 1 | IC50 | = | 109.0 | nM | 6.96 | In vitro inhibition of human neuronal nitric oxide synthase | 14998342 |
| Nitric oxide synthase, inducible | IC50 | = | 2100.0 | nM | 5.68 | In vitro inhibition of human inducible nitric oxide synthase | 14998342 |
| Nitric oxide synthase 3 | IC50 | = | 5750.0 | nM | 5.24 | In vitro inhibition of human endothelial nitric oxide synthase | 14998342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998342 | 10.1021/jm030519g | Nitric oxide synthase 1 | 2 |
| 14998342 | 10.1021/jm030519g | Nitric oxide synthase 3 | 1 |
| 14998342 | 10.1021/jm030519g | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine