Compound Detail
CHEMBL33868
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CC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL33868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIMJVPXBEXJSPH-YTTGMZPUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
7.23
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary)... | 11356103 |
| Substance-K receptor | Ki | = | 1.6 | nM | 8.8 | Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes | 11356103 |
| Mu-type opioid receptor | Ki | = | 15.8 | nM | 7.8 | 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 |
Data from ChEMBL 36 via Core Engine