Compound Detail
CHEMBL1783095
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Basic Information
| ChEMBL ID | CHEMBL1783095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQAXMIRHPUQOBI-VKHMYHEASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
99.1
MW (Da)
-0.72
ALogP
2
HBA
3
HBD
61.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant iNOS by microtiter plate assay | 21482467 |
| Nitric oxide synthase 1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human recombinant nNOS by microtiter plate assay | 21482467 |
| Nitric oxide synthase 3 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant eNOS by microtiter plate assay | 21482467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21482467 | 10.1016/j.bmcl.2011.03.038 | Nitric oxide synthase, inducible | 1 |
| 21482467 | 10.1016/j.bmcl.2011.03.038 | Nitric oxide synthase 3 | 1 |
| 21482467 | 10.1016/j.bmcl.2011.03.038 | Nitric oxide synthase 1 | 1 |
| 21482467 | 10.1016/j.bmcl.2011.03.038 | Unchecked | 1 |
| 21482467 | 10.1016/j.bmcl.2011.03.038 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine