Compound Detail
CHEMBL105830
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Basic Information
| ChEMBL ID | CHEMBL105830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHXXSTHNMREFPM-WHFBIAKZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
128.2
MW (Da)
0.50
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Nitric oxide synthase 1 CHEMBL4719 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 170.0 | nM | 6.77 | Inhibition of inducible nitric oxide synthase (iNOS) in mice | 14698148 |
| Nitric oxide synthase 1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of neuronal nitric oxide synthase (nNOS) in mice | 14698148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698148 | 10.1016/j.bmcl.2003.11.010 | Nitric oxide synthase, inducible | 1 |
| 14698148 | 10.1016/j.bmcl.2003.11.010 | Nitric oxide synthase 1 | 1 |
| 14698148 | 10.1016/j.bmcl.2003.11.010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine