Compound Detail
CHEMBL1783097
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Basic Information
| ChEMBL ID | CHEMBL1783097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYERHLYFHUKCKP-SCSAIBSYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
113.2
MW (Da)
-0.33
ALogP
2
HBA
3
HBD
61.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.92
Kd 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | Kd | 6.2 | 6.2 | 630.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant iNOS by microtiter plate assay | 21482467 |
| Nitric oxide synthase, inducible | Kd | = | 630.0 | nM | 6.2 | Binding affinity to human recombinant iNOS delta 65 residue | 21482467 |
| Nitric oxide synthase 1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human recombinant nNOS by microtiter plate assay | 21482467 |
| Nitric oxide synthase 3 | IC50 | = | 15000.0 | nM | 4.82 | 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 | 2 |
| 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