Compound Detail
CHEMBL1258674
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O=C1O[C@]2(CC[C@H](CNc3ccc(-c4cc(F)cc(F)c4)nn3)CC2)CN1c1cccnn1
Basic Information
| ChEMBL ID | CHEMBL1258674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVPOCFZDEVKWFO-CWSKOGRWSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
4.21
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 5 CHEMBL4561 | Ki | 10.0 | 10.0 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| F | 75.0 | % | Rattus norvegicus |
| Fu | 0.016 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 5 | Ki | = | 0.1 | nM | 10.0 | Antagonist activity at human NPY Y5 receptor | 20813523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Rattus norvegicus | 3 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Liver microsomes | 2 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Neuropeptide Y receptor type 5 | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Cytochrome P450 1A2 | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Cytochrome P450 2C19 | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Cytochrome P450 2C9 | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Cytochrome P450 2D6 | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Cytochrome P450 3A4 | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | Brain | 1 |
| 20813523 | 10.1016/j.bmcl.2010.08.041 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine