Compound Detail
CHEMBL196720
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Basic Information
| ChEMBL ID | CHEMBL196720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKTQQHSTESGUST-STQMWFEESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
0.79
ALogP
5
HBA
5
HBD
128.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 3900.0 | nM | 5.41 | Inhibitory concentration against human inducible nitric oxide synthase expressed... | 15911272 |
| Nitric oxide synthase 1 | IC50 | = | 36000.0 | nM | 4.44 | Inhibitory concentration against human neuronal nitric oxide synthase expressed ... | 15911272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15911272 | 10.1016/j.bmcl.2005.03.078 | Nitric oxide synthase 1 | 1 |
| 15911272 | 10.1016/j.bmcl.2005.03.078 | Nitric oxide synthase, inducible | 1 |
| 15911272 | 10.1016/j.bmcl.2005.03.078 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine