Compound Detail
CHEMBL543616
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Basic Information
| ChEMBL ID | CHEMBL543616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLLXHPGGLFQPJC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL482912 |
| Active Moiety | CHEMBL482912 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
166.2
MW (Da)
0.85
ALogP
3
HBA
1
HBD
56.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 14000.0 | nM | 4.85 | Inhibition against neuronal Nitric Oxide Synthase(nNOS) | 11133088 |
| Nitric oxide synthase, inducible | Ki | = | 14000.0 | nM | 4.85 | Inhibition against induced Nitric Oxide Synthase(iNOS) | 11133088 |
| Nitric oxide synthase 3 | Ki | = | 25000.0 | nM | 4.6 | Inhibition against endothelial Nitric Oxide Synthase(eNOS) | 11133088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Unchecked | 2 |
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Nitric oxide synthase 1 | 1 |
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Nitric oxide synthase, inducible | 1 |
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine