Compound Detail
CHEMBL1221704
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Basic Information
| ChEMBL ID | CHEMBL1221704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNTMGBDWWPDXKH-CYBMUJFWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.94
ALogP
6
HBA
2
HBD
68.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.4 | 6.4 | 400.0 | 2 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human iNOS | 18849972 |
| Nitric oxide synthase, inducible | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human iNOS | 36063653 |
| Nitric oxide synthase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human nNOS | 18849972 |
| Nitric oxide synthase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human nNOS | 36063653 |
| Nitric oxide synthase 3 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of human eNOS | 18849972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase 1 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase 3 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase, inducible | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 1 | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 3 | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine