Compound Detail
CHEMBL1800534
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Basic Information
| ChEMBL ID | CHEMBL1800534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQQOXRLDELSYCF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.81
ALogP
4
HBA
1
HBD
63.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.41 | 7.41 | 38.9 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.92 | 5.92 | 1202.3 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.74 | 4.74 | 18197.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 38.9 | nM | 7.41 | Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 1 | IC50 | = | 1202.26 | nM | 5.92 | Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 3 | IC50 | = | 18197.01 | nM | 4.74 | Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase, inducible | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase 3 | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine