Compound Detail
CHEMBL545487
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Basic Information
| ChEMBL ID | CHEMBL545487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEUGJLTWLDMPLM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL447128 |
| Active Moiety | CHEMBL447128 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
181.2
MW (Da)
-0.22
ALogP
4
HBA
2
HBD
82.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 6000.0 | nM | 5.22 | Inhibition against neuronal Nitric Oxide Synthase(nNOS) | 11133088 |
| Nitric oxide synthase, inducible | Ki | = | 50000.0 | nM | 4.3 | Inhibition against induced Nitric Oxide Synthase(iNOS) | 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