Compound Detail
CHEMBL45441
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Basic Information
| ChEMBL ID | CHEMBL45441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPQDVOLEJAWTBM-LBPRGKRZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
-0.58
ALogP
6
HBA
4
HBD
144.5
PSA (Ų)
0.15
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 5.69 | 5.69 | 2060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 2060.0 | nM | 5.69 | Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS) | 12699384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699384 | 10.1021/jm0202932 | Unchecked | 2 |
| 12699384 | 10.1021/jm0202932 | Nitric oxide synthase 1 | 1 |
| 12699384 | 10.1021/jm0202932 | Nitric oxide synthase, inducible | 1 |
| 12699384 | 10.1021/jm0202932 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine