Compound Detail
CHEMBL96680
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Basic Information
| ChEMBL ID | CHEMBL96680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBEVPGRULCCSQA-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
215.3
MW (Da)
2.18
ALogP
3
HBA
3
HBD
75.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 8.22 | 8.21 | 6.0 | 2 |
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human nNOS assessed as reduction of L-[14C]arginine to L-[14C]-cit... | 36063653 |
| Nitric oxide synthase 1 | Ki | = | 6.3 | nM | 8.2 | Inhibition against neuronal Nitric Oxide Synthase(nNOS) | 11133088 |
| Nitric oxide synthase 1 | Ki | = | 6.3 | nM | 8.2 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| Nitric oxide synthase, inducible | Ki | = | 160.0 | nM | 6.8 | Inhibition against induced Nitric Oxide Synthase(iNOS) | 11133088 |
| Nitric oxide synthase, inducible | Ki | = | 160.0 | nM | 6.8 | Inhibition of human iNOS assessed as reduction of L-[14C]arginine to L-[14C]-cit... | 36063653 |
| Nitric oxide synthase 3 | Ki | = | 350.0 | nM | 6.46 | Inhibition against endothelial Nitric Oxide Synthase(eNOS) | 11133088 |
| Nitric oxide synthase 3 | Ki | = | 350.0 | nM | 6.46 | Inhibition of human eNOS assessed as reduction of L-[14C]arginine to L-[14C]-cit... | 36063653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Unchecked | 2 |
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Nitric oxide synthase 1 | 1 |
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Nitric oxide synthase, inducible | 1 |
| 11133088 | 10.1016/s0960-894x(00)00573-4 | Nitric oxide synthase 3 | 1 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 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