Compound Detail
CHEMBL1963179
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Basic Information
| ChEMBL ID | CHEMBL1963179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKBONEJWYQUWTK-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
3.85
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine 1D receptor CHEMBL3638336 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.3 | 4.3 | 49700.0 | 2 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine 1D receptor | IC50 | = | 220.0 | nM | 6.66 | Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using b... | - |
| Nitric oxide synthase 1 | IC50 | = | 1190.0 | nM | 5.92 | Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human e... | - |
| Nitric oxide synthase 3 | IC50 | = | 49700.0 | nM | 4.3 | Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human e... | - |
| Nitric oxide synthase 3 | IC50 | = | 49700.0 | nM | 4.3 | Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human e... | - |
| Nitric oxide synthase, inducible | IC50 | = | 85000.0 | nM | 4.07 | Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human e... | - |
Data from ChEMBL 36 via Core Engine