Compound Detail
CHEMBL1771259
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Basic Information
| ChEMBL ID | CHEMBL1771259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVABPTLRAQIZJU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
4.51
ALogP
7
HBA
2
HBD
72.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 CHEMBL4777 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL2587 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL4777 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 763.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| Fu | 0.059 | - | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 | Ki | = | 1.0 | nM | 9.0 | Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed ... | 21295475 |
| Neuropeptide Y receptor type 1 | Ki | = | 3.5 | nM | 8.46 | Displacement of [125]sauvagin from rat recombinant NPY Y1 receptor overexpressed... | 21295475 |
| Neuropeptide Y receptor type 1 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at NPY Y1 receptor in human SK-N-MC cells assessed as inhibi... | 21295475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Rattus norvegicus | 13 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | ADMET | 4 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Neuropeptide Y receptor type 1 | 3 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Plasma | 1 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Neuropeptide Y receptor type 2 | 1 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Neuropeptide Y receptor type 5 | 1 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Corticotropin-releasing factor receptor 1 | 1 |
| 21295475 | 10.1016/j.bmcl.2010.12.116 | Brain | 1 |
Data from ChEMBL 36 via Core Engine