Compound Detail
CHEMBL87529
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Basic Information
| ChEMBL ID | CHEMBL87529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPLKZTMYLGJGRL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.73
ALogP
4
HBA
1
HBD
45.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 6.61 | 6.61 | 247.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.58 | 6.58 | 264.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 6.35 | 6.35 | 448.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 247.0 | nM | 6.61 | Inhibitory activity against rat neuronal nitric oxide synthase (nNOS) | 10498210 |
| Nitric oxide synthase 1 | IC50 | = | 264.0 | nM | 6.58 | Inhibitory activity against human neuronal nitric oxide synthase (nNOS) | 10498210 |
| Nitric oxide synthase 3 | IC50 | = | 448.0 | nM | 6.35 | Inhibitory activity against human endothelial nitric oxide synthase (eNOS) | 10498210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498210 | 10.1016/s0960-894x(99)00432-1 | Nitric oxide synthase 1 | 2 |
| 10498210 | 10.1016/s0960-894x(99)00432-1 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine