Compound Detail
CHEMBL112139
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Basic Information
| ChEMBL ID | CHEMBL112139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZJZYPNBSXHQQS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
136.2
MW (Da)
1.74
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 3 | IC50 | = | 30000.0 | nM | 4.52 | In vitro inhibition of human endothelial nitric oxide synthase. | 15163211 |
| Nitric oxide synthase, inducible | IC50 | = | 86000.0 | nM | 4.07 | In vitro inhibition of human Inducible nitric oxide synthase. | 15163211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 1 | 2 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase, inducible | 1 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine