Compound Detail
CHEMBL483091
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Basic Information
| ChEMBL ID | CHEMBL483091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSSNABKEYXKKMK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
118.2
MW (Da)
1.02
ALogP
2
HBA
2
HBD
49.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 7.43 | 5.975 | 37.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 9.0 | nM | 8.05 | Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine... | 36063653 |
| Nitric oxide synthase 3 | Ki | = | 22.0 | nM | 7.66 | Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine... | 36063653 |
| Nitric oxide synthase 1 | Ki | = | 37.0 | nM | 7.43 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| Nitric oxide synthase 1 | Ki | = | 30000.0 | nM | 4.52 | Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine... | 36063653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 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