Compound Detail
CHEMBL106871
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Basic Information
| ChEMBL ID | CHEMBL106871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVWWTGBEFOMQTM-LURJTMIESA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
219.3
MW (Da)
0.46
ALogP
4
HBA
4
HBD
99.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.77
IC50 1 meas. best 9.0
Kd 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human nNOS | 36063653 |
| Nitric oxide synthase 1 | Kd | = | 1.0 | nM | 9.0 | Inhibition of human nNOS assessed as dissociation constant | 36063653 |
| Nitric oxide synthase, inducible | Ki | = | 17.0 | nM | 7.77 | Inhibition of human iNOS assessed as inhibition constant | 36063653 |
| Nitric oxide synthase 3 | Ki | = | 24.0 | nM | 7.62 | Inhibition of human eNOS assessed as inhibition constant | 36063653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447959 | 10.1021/jm990111c | Unchecked | 2 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 1 | 2 |
| 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