Compound Detail
CHEMBL233648
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Basic Information
| ChEMBL ID | CHEMBL233648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKTATTDEPZUQAU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
6.01
ALogP
6
HBA
3
HBD
64.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human neuronal NOS activity | 17317165 |
| Nitric oxide synthase 3 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human endothelial NOS activity | 17317165 |
| Nitric oxide synthase, inducible | IC50 | = | 91000.0 | nM | 4.04 | Inhibition of human inducible NOS activity | 17317165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317165 | 10.1016/j.bmcl.2007.02.011 | Nitric oxide synthase 1 | 1 |
| 17317165 | 10.1016/j.bmcl.2007.02.011 | Nitric oxide synthase 3 | 1 |
| 17317165 | 10.1016/j.bmcl.2007.02.011 | Nitric oxide synthase, inducible | 1 |
| 17317165 | 10.1016/j.bmcl.2007.02.011 | Unchecked | 1 |
| 17317165 | 10.1016/j.bmcl.2007.02.011 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine