Compound Detail
CHEMBL233022
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Basic Information
| ChEMBL ID | CHEMBL233022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROUITZBECQQTSH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
252.4
MW (Da)
2.98
ALogP
5
HBA
3
HBD
74.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human neuronal NOS activity | 17317165 |
| Nitric oxide synthase 3 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of human endothelial NOS activity | 17317165 |
| Nitric oxide synthase, inducible | IC50 | = | 46000.0 | nM | 4.34 | 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