Compound Detail
CHEMBL340800
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Basic Information
| ChEMBL ID | CHEMBL340800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONYFNWIHJBLQKE-SSDOTTSWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
187.2
MW (Da)
0.16
ALogP
3
HBA
4
HBD
99.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human inducible nitric oxide synthase | 10741561 |
| Nitric oxide synthase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of human neuronal Nitric Oxide Synthase | 10741561 |
| Nitric oxide synthase 3 | IC50 | = | 78000.0 | nM | 4.11 | Inhibition of human endothelial Nitric Oxide Synthase | 10741561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7525961 | 10.1021/jm00049a007 | Nitric oxide synthase, inducible | 2 |
| 10741561 | 10.1016/s0960-894x(00)00055-x | Nitric oxide synthase, inducible | 1 |
| 10741561 | 10.1016/s0960-894x(00)00055-x | Nitric oxide synthase 3 | 1 |
| 10741561 | 10.1016/s0960-894x(00)00055-x | Nitric oxide synthase (inducible and endothelial) | 1 |
| 10741561 | 10.1016/s0960-894x(00)00055-x | Nitric oxide synthase 1 | 1 |
| 10741561 | 10.1016/s0960-894x(00)00055-x | Nitric oxide sythases; iNOS & nNOS | 1 |
| 7525961 | 10.1021/jm00049a007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine