Compound Detail
CHEMBL329536
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O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@@H]2CCCNC2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL329536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHHLNSWTGQCLAS-MHZLTWQESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
591.2
MW (Da)
6.79
ALogP
6
HBA
1
HBD
49.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 CHEMBL4777 | Ki | 9.12 | 8.9933 | 0.8 | 3 |
| SK-N-MC CHEMBL614163 | Ki | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 | Ki | = | 0.75 | nM | 9.12 | In vitro binding affinity towards human neuropeptide Y receptor type 1, determin... | 9667962 |
| Neuropeptide Y receptor type 1 | Ki | = | 0.75 | nM | 9.12 | Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells | 9371234 |
| Neuropeptide Y receptor type 1 | Ki | = | 1.8 | nM | 8.74 | Ability to reverse Neuropeptide Y receptor type 1-induced inhibition of forskoli... | 9371234 |
| SK-N-MC | Ki | = | 3.2 | nM | 8.49 | Ability to reverse NPY-induced intracellular [Ca2+] mobilization in SK-N-MC cell... | 9371234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371234 | 10.1021/jm970512x | Neuropeptide Y receptor type 1 | 2 |
| 9667962 | 10.1021/jm9706630 | Neuropeptide Y receptor type 1 | 1 |
| 9371234 | 10.1021/jm970512x | SK-N-MC | 1 |
| 9371234 | 10.1021/jm970512x | Mus musculus | 1 |
| 9371234 | 10.1021/jm970512x | Neuropeptide Y receptor type 2 | 1 |
| 9371234 | 10.1021/jm970512x | Neuropeptide Y receptor type 4 | 1 |
| 9371234 | 10.1021/jm970512x | Neuropeptide Y receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine