Compound Detail
CHEMBL479014
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Basic Information
| ChEMBL ID | CHEMBL479014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFSTZPMYAZRZPC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
242.0
MW (Da)
2.23
ALogP
3
HBA
1
HBD
71.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of NOS1 | 19679481 |
| Nitric oxide synthase, inducible | IC50 | = | 290.0 | nM | 6.54 | Inhibition of NOS2 | 19679481 |
| Nitric oxide synthase 1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of rat brain recombinant nNOS | 18502134 |
| Nitric oxide synthase 3 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of bovine recombinant eNOS | 18502134 |
| Nitric oxide synthase, inducible | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of mouse recombinant iNOS | 18502134 |
| RAW264.7 | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of LPS and gamma-IFN-stimulated nitrite accumulation in mouse RAW 264... | 18502134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 19679481 | 10.1016/j.bmc.2009.07.067 | Nitric oxide synthase 1 | 3 |
| 19679481 | 10.1016/j.bmc.2009.07.067 | Nitric oxide synthase, inducible | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18502134 | 10.1016/j.bmc.2008.04.056 | Nitric oxide synthase 1 | 1 |
| 18502134 | 10.1016/j.bmc.2008.04.056 | Nitric oxide synthase, inducible | 1 |
| 18502134 | 10.1016/j.bmc.2008.04.056 | Nitric oxide synthase 3 | 1 |
| 18502134 | 10.1016/j.bmc.2008.04.056 | RAW264.7 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine