Compound Detail
CHEMBL1277786
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Basic Information
| ChEMBL ID | CHEMBL1277786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOOHDCHGOXCPHM-ICSRJNTNSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
1.52
ALogP
5
HBA
4
HBD
75.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 6.06 | 6.06 | 880.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 4.74 | 4.74 | 18170.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 88.0 | nM | 7.06 | Inhibition of mouse recombinant iNOS | 20958055 |
| Nitric oxide synthase 1 | Ki | = | 880.0 | nM | 6.06 | Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were... | - |
| Nitric oxide synthase 1 | Ki | = | 18170.0 | nM | 4.74 | Inhibition of rat recombinant nNOS | 20958055 |
| Nitric oxide synthase, inducible | Ki | = | 18200.0 | nM | 4.74 | Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20958055 | 10.1021/jm100947x | Unchecked | 2 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase, inducible | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase 3 | 1 |
| 20958055 | 10.1021/jm100947x | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine