Compound Detail
CHEMBL402731
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Basic Information
| ChEMBL ID | CHEMBL402731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRLQHFJOFRKAKS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
249.8
MW (Da)
2.01
ALogP
3
HBA
1
HBD
39.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human iNOS expressed in human DLD1 cells after 1 hr | 18024030 |
| Nitric oxide synthase 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human nNOS expressed in insect SF9 cells after 1 hr | 18024030 |
| Nitric oxide synthase 3 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human eNOS expressed in insect SF9 cells after 1 hr | 18024030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18024030 | 10.1016/j.bmcl.2007.10.073 | Nitric oxide synthase, inducible | 2 |
| 18024030 | 10.1016/j.bmcl.2007.10.073 | Nitric oxide synthase 3 | 1 |
| 18024030 | 10.1016/j.bmcl.2007.10.073 | Nitric oxide synthase 1 | 1 |
| 18024030 | 10.1016/j.bmcl.2007.10.073 | Unchecked | 1 |
| 18024030 | 10.1016/j.bmcl.2007.10.073 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine