Compound Detail
CHEMBL85613
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Basic Information
| ChEMBL ID | CHEMBL85613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMRJLVLSJYMBDX-VHSXEESVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
2.58
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | IC50 | = | 640.0 | nM | 6.19 | Concentration required to inhibit neuronal nitric oxide synthase | 12182860 |
| Nitric oxide synthase, inducible | IC50 | = | 13000.0 | nM | 4.89 | In vitro inhibition of inducible nitric oxide synthase. | 12182860 |
| Nitric oxide synthase 3 | IC50 | = | 24000.0 | nM | 4.62 | In vitro inhibition of endothelial nitric oxide synthase. | 12182860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12182860 | 10.1016/s0960-894x(02)00481-x | Nitric oxide synthase 1 | 1 |
| 12182860 | 10.1016/s0960-894x(02)00481-x | Nitric oxide synthase 3 | 1 |
| 12182860 | 10.1016/s0960-894x(02)00481-x | Nitric oxide synthase, inducible | 1 |
| 12182860 | 10.1016/s0960-894x(02)00481-x | Nitric-oxide synthase (endothelial and brain) | 1 |
| 12182860 | 10.1016/s0960-894x(02)00481-x | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine