Compound Detail
CHEMBL44722
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Basic Information
| ChEMBL ID | CHEMBL44722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRCSBMBYPRHSJZ-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
5.84
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 6.76 | 6.76 | 172.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.78 | 5.78 | 1680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 2.2 | nM | 8.66 | Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary)... | 11356103 |
| Substance-K receptor | Ki | = | 172.0 | nM | 6.76 | Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes | 11356103 |
| Mu-type opioid receptor | Ki | = | 1680.0 | nM | 5.78 | Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary... | 11356103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356103 | 10.1021/jm000501v | Neuromedin-K receptor | 1 |
| 11356103 | 10.1021/jm000501v | Substance-K receptor | 1 |
| 11356103 | 10.1021/jm000501v | Mu-type opioid receptor | 1 |
| 11356103 | 10.1021/jm000501v | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine