Compound Detail
CHEMBL90717
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Clc1ccc(OCc2nc3c(OCCC[C@@H]4CCCNC4)cccc3n2CCC[C@H]2CCCNC2)cc1
Basic Information
| ChEMBL ID | CHEMBL90717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWGDURXIKWPRNZ-RPWUZVMVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
6.21
ALogP
6
HBA
2
HBD
60.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 CHEMBL4777 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| SK-N-MC CHEMBL614163 | Ki | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 | Ki | = | 17.0 | nM | 7.77 | In vitro binding affinity towards human neuropeptide Y receptor type 1, determin... | 9667962 |
| SK-N-MC | Ki | = | 65.0 | nM | 7.19 | In vitro functional activity determined by its ability to antagonize 1 nM NPYs i... | 9667962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667962 | 10.1021/jm9706630 | Neuropeptide Y receptor type 1 | 1 |
| 9667962 | 10.1021/jm9706630 | SK-N-MC | 1 |
Data from ChEMBL 36 via Core Engine