Compound Detail
CHEMBL544788
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Basic Information
| ChEMBL ID | CHEMBL544788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDJHSQZCZGPGAA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL107251 |
| Active Moiety | CHEMBL107251 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
177.2
MW (Da)
1.23
ALogP
2
HBA
3
HBD
61.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 140.0 | nM | 6.85 | Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzy... | 9667974 |
| Nitric oxide synthase 1 | Ki | = | 2000.0 | nM | 5.7 | Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzym... | 9667974 |
| Nitric oxide synthase 3 | Ki | = | 75000.0 | nM | 4.12 | Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoen... | 9667974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667974 | 10.1021/jm980072p | Nitric oxide synthase, inducible | 1 |
| 9667974 | 10.1021/jm980072p | Nitric oxide synthase 3 | 1 |
| 9667974 | 10.1021/jm980072p | Nitric oxide synthase 1 | 1 |
| 9667974 | 10.1021/jm980072p | Nitric-oxide synthase (endothelial and brain) | 1 |
| 9667974 | 10.1021/jm980072p | Nitric oxide sythases; iNOS & nNOS | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 34427442 | 10.1021/acs.jmedchem.1c00725 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine