Compound Detail
CHEMBL99477
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Basic Information
| ChEMBL ID | CHEMBL99477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXLGRRCXEGWFFP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.8
MW (Da)
3.34
ALogP
4
HBA
0
HBD
38.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 11500.0 | nM | 4.94 | Inhibitory activity against Neuronal nitric oxide synthase | - |
| Nitric oxide synthase, inducible | IC50 | = | 13400.0 | nM | 4.87 | Inhibitory activity against Inducible nitric oxide synthase | - |
| Nitric oxide synthase 3 | IC50 | = | 13600.0 | nM | 4.87 | Inhibitory activity against Endothelial nitric oxide synthase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10101-9 | Nitric oxide synthase, inducible | 1 |
| - | 10.1016/S0960-894X(97)10101-9 | Nitric oxide synthase 3 | 1 |
| - | 10.1016/S0960-894X(97)10101-9 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine