Compound Detail
CHEMBL1800346
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Basic Information
| ChEMBL ID | CHEMBL1800346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZIZKGZAEABSET-IEUZAGAGSA-N |
| Parent Compound | CHEMBL105792 |
| Active Moiety | CHEMBL105792 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
158.6
MW (Da)
0.99
ALogP
2
HBA
1
HBD
38.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.74
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3051 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 8.74 | 8.735 | 1.8 | 2 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | Ki | 7.73 | 7.73 | 18.6 | 1 |
| Peritoneal macrophage cell CHEMBL613703 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | Ki | = | 1.8 | nM | 8.74 | Inhibition of rat iNOS | 22703704 |
| Nitric oxide synthase, inducible | Ki | = | 1.8 | nM | 8.74 | Inhibition of human iNOS | 22703704 |
| Nitric oxide synthase, inducible | Ki | = | 1.862 | nM | 8.73 | Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase, inducible | IC50 | = | 11.0 | nM | 7.96 | Inhibition of mouse recombinant iNOS activity assessed as conversion of [14C]-L-... | 22703704 |
| Nitric oxide synthase 3 | Ki | = | 18.62 | nM | 7.73 | Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Peritoneal macrophage cell | IC50 | = | 820.0 | nM | 6.09 | Inhibition of LPS/INFgamma-induced nitric oxide production in CD-1 mouse periton... | 22703704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22703704 | 10.1016/j.ejmech.2012.05.031 | ADMET | 4 |
| 22703704 | 10.1016/j.ejmech.2012.05.031 | Nitric oxide synthase, inducible | 3 |
| 22703704 | 10.1016/j.ejmech.2012.05.031 | Peritoneal macrophage cell | 2 |
| 22703704 | 10.1016/j.ejmech.2012.05.031 | Unchecked | 2 |
| 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 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Unchecked | 1 |
| 22703704 | 10.1016/j.ejmech.2012.05.031 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine