Compound Detail
CHEMBL544317
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Basic Information
| ChEMBL ID | CHEMBL544317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBVDAXVZQPZSCO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1192987 |
| Active Moiety | CHEMBL1192987 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
222.3
MW (Da)
2.22
ALogP
3
HBA
4
HBD
85.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 360.0 | nM | 6.44 | Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzym... | 9667974 |
| Nitric oxide synthase, inducible | Ki | = | 4000.0 | nM | 5.4 | Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzy... | 9667974 |
| Nitric oxide synthase 3 | Ki | = | 17000.0 | nM | 4.77 | 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 |
Data from ChEMBL 36 via Core Engine