Compound Detail
CHEMBL545441
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Basic Information
| ChEMBL ID | CHEMBL545441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDIYKBZOTYHQHK-FOKFTXDMSA-N |
| Parent Compound | CHEMBL162416 |
| Active Moiety | CHEMBL162416 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.9
MW (Da)
4.95
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibitory concentration against recombinant human (neuronal nitric oxide syntha... | 12781178 |
| Nitric oxide synthase, inducible | IC50 | = | 580.0 | nM | 6.24 | Inhibitory concentration against human Inducible nitric oxide synthase | 12781178 |
| Nitric oxide synthase 3 | IC50 | = | 9400.0 | nM | 5.03 | Inhibitory concentration against recombinant human Endothelial nitric oxide synt... | 12781178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12781178 | 10.1016/s0960-894x(03)00351-2 | Nitric oxide synthase 1 | 1 |
| 12781178 | 10.1016/s0960-894x(03)00351-2 | Nitric oxide synthase 3 | 1 |
| 12781178 | 10.1016/s0960-894x(03)00351-2 | Nitric oxide synthase, inducible | 1 |
| 12781178 | 10.1016/s0960-894x(03)00351-2 | Nitric-oxide synthase (endothelial and brain) | 1 |
| 12781178 | 10.1016/s0960-894x(03)00351-2 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine