Compound Detail
CHEMBL3262023
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Basic Information
| ChEMBL ID | CHEMBL3262023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDTLSUGSWFASAI-UHFFFAOYSA-N |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
2.72
ALogP
6
HBA
3
HBD
116.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 6.91 | 6.91 | 123.0 | 2 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 6.91 | 6.91 | 123.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.75 | 4.75 | 17916.0 | 2 |
| Nitric oxide synthase, inducible CHEMBL4481 | Ki | 4.75 | 4.75 | 17916.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 123.0 | nM | 6.91 | Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated ... | 24758147 |
| Nitric oxide synthase 1 | Ki | = | 123.0 | nM | 6.91 | Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... | - |
| Nitric oxide synthase 1 | Ki | = | 123.0 | nM | 6.91 | Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... | - |
| Nitric oxide synthase, inducible | Ki | = | 17916.0 | nM | 4.75 | Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediate... | 24758147 |
| Nitric oxide synthase, inducible | Ki | = | 17916.0 | nM | 4.75 | Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... | - |
| Nitric oxide synthase, inducible | Ki | = | 17916.0 | nM | 4.75 | Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24758147 | 10.1021/jm5004182 | Unchecked | 2 |
| 24758147 | 10.1021/jm5004182 | Nitric oxide synthase 1 | 1 |
| 24758147 | 10.1021/jm5004182 | Nitric oxide synthase, inducible | 1 |
| 24758147 | 10.1021/jm5004182 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine